WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₄H₁₀O
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-232.14794551 Hartree
MP2 Energy	-232.85563459233 Hartree
Dipole Moment	1.8227 Debye
Server	batch (369316)
CPU time	4.3 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	8.0031410	0.26695604864
b	3.4589944	0.11537963373
c	2.6844665	0.08954416392

Partial Charges

Atom	Symbol	Charge
1	C	-0.478408
2	C	-0.319931
3	C	0.165259
4	C	-0.492223
5	H	0.181192
6	H	0.160842
7	H	0.144571
8	O	-0.746274
9	H	0.424854
10	H	0.167327
11	H	0.156862
12	H	0.139787
13	H	0.181304
14	H	0.158230
15	H	0.156607

Molecular Orbitals

Display Range		- / 95
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.55609 Hartree
2	-	2	-11.27658 Hartree
3	-	2	-11.22212 Hartree
4	-	2	-11.21776 Hartree
5	-	2	-11.21001 Hartree
6	-	2	-1.34873 Hartree
7	-	2	-1.06033 Hartree
8	-	2	-0.98572 Hartree
9	-	2	-0.86576 Hartree
10	-	2	-0.80018 Hartree
11	-	2	-0.65144 Hartree
12	-	2	-0.64132 Hartree
13	-	2	-0.61533 Hartree
14	-	2	-0.57819 Hartree
15	-	2	-0.56681 Hartree
16	-	2	-0.52868 Hartree
17	-	2	-0.51504 Hartree
18	-	2	-0.49641 Hartree
19	-	2	-0.48184 Hartree
20	-	2	-0.46109 Hartree
21	-	2	-0.42838 Hartree
22	-	0	0.21327 Hartree
23	-	0	0.25732 Hartree
24	-	0	0.26785 Hartree
25	-	0	0.28724 Hartree
26	-	0	0.30127 Hartree
27	-	0	0.32031 Hartree
28	-	0	0.32922 Hartree
29	-	0	0.33105 Hartree
30	-	0	0.34017 Hartree
31	-	0	0.35318 Hartree
32	-	0	0.41978 Hartree
33	-	0	0.42575 Hartree
34	-	0	0.43781 Hartree
35	-	0	0.44539 Hartree
36	-	0	0.69272 Hartree
37	-	0	0.71614 Hartree
38	-	0	0.75601 Hartree
39	-	0	0.77907 Hartree
40	-	0	0.80956 Hartree
41	-	0	0.83476 Hartree
42	-	0	0.87940 Hartree
43	-	0	0.91177 Hartree
44	-	0	0.94784 Hartree
45	-	0	0.99788 Hartree
46	-	0	1.03375 Hartree
47	-	0	1.10903 Hartree
48	-	0	1.11461 Hartree
49	-	0	1.13578 Hartree
50	-	0	1.15608 Hartree
51	-	0	1.17418 Hartree
52	-	0	1.17883 Hartree
53	-	0	1.18835 Hartree
54	-	0	1.19373 Hartree
55	-	0	1.20509 Hartree
56	-	0	1.22303 Hartree
57	-	0	1.23292 Hartree
58	-	0	1.25962 Hartree
59	-	0	1.28955 Hartree
60	-	0	1.36935 Hartree
61	-	0	1.43380 Hartree
62	-	0	1.59602 Hartree
63	-	0	1.62920 Hartree
64	-	0	1.67242 Hartree
65	-	0	1.75209 Hartree
66	-	0	1.84706 Hartree
67	-	0	1.92654 Hartree
68	-	0	1.94639 Hartree
69	-	0	2.03962 Hartree
70	-	0	2.07948 Hartree
71	-	0	2.15350 Hartree
72	-	0	2.19533 Hartree
73	-	0	2.21149 Hartree
74	-	0	2.26048 Hartree
75	-	0	2.32046 Hartree
76	-	0	2.34388 Hartree
77	-	0	2.44752 Hartree
78	-	0	2.51500 Hartree
79	-	0	2.52902 Hartree
80	-	0	2.54822 Hartree
81	-	0	2.60009 Hartree
82	-	0	2.64516 Hartree
83	-	0	2.69772 Hartree
84	-	0	2.71599 Hartree
85	-	0	2.81141 Hartree
86	-	0	2.88964 Hartree
87	-	0	2.93483 Hartree
88	-	0	3.05039 Hartree
89	-	0	3.12604 Hartree
90	-	0	3.24061 Hartree
91	-	0	4.18375 Hartree
92	-	0	4.58705 Hartree
93	-	0	4.67822 Hartree
94	-	0	4.81221 Hartree
95	-	0	4.97313 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.63720
2	C	-0.45753
3	C	0.15025
4	C	-0.66314
5	H	0.22998
6	H	0.21975
7	H	0.20431
8	O	-0.80489
9	H	0.47022
10	H	0.20900
11	H	0.21934
12	H	0.20393
13	H	0.22804
14	H	0.21601
15	H	0.21195

Natural Atomic Orbitals

Display Range		- / 95
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999482773	-11.070181963 Hartree
2	C1 Val(2S)	1.094555402	-0.272026346 Hartree
3	C1 Ryd(3S)	0.000465986	1.501905142 Hartree
4	C1 Ryd(4S)	0.000008383	4.671822224 Hartree
5	C1 Val(2p)	1.107738507	-0.037460041 Hartree
6	C1 Ryd(3p)	0.002148661	0.839469809 Hartree
7	C1 Val(2p)	1.208254487	-0.057203788 Hartree
8	C1 Ryd(3p)	0.002014224	0.858442571 Hartree
9	C1 Val(2p)	1.214535381	-0.058526347 Hartree
10	C1 Ryd(3p)	0.001962172	0.869025465 Hartree
11	C1 Ryd(3d)	0.001133334	2.403466587 Hartree
12	C1 Ryd(3d)	0.000802760	2.299492330 Hartree
13	C1 Ryd(3d)	0.000632927	2.229251322 Hartree
14	C1 Ryd(3d)	0.001467180	2.444824730 Hartree
15	C1 Ryd(3d)	0.001994574	2.527464739 Hartree
16	C2 Cor(1S)	1.999305430	-11.074406622 Hartree
17	C2 Val(2S)	1.038486774	-0.254830527 Hartree
18	C2 Ryd(3S)	0.001077005	1.588734089 Hartree
19	C2 Ryd(4S)	0.000013373	4.722068708 Hartree
20	C2 Val(2p)	1.049820011	-0.042325613 Hartree
21	C2 Ryd(3p)	0.002495913	0.888888661 Hartree
22	C2 Val(2p)	1.169727483	-0.059214540 Hartree
23	C2 Ryd(3p)	0.002406659	0.920713600 Hartree
24	C2 Val(2p)	1.185334156	-0.060588807 Hartree
25	C2 Ryd(3p)	0.002554230	0.954121031 Hartree
26	C2 Ryd(3d)	0.001089319	2.472600531 Hartree
27	C2 Ryd(3d)	0.000745367	2.335502421 Hartree
28	C2 Ryd(3d)	0.000619927	2.279753532 Hartree
29	C2 Ryd(3d)	0.001654800	2.490301649 Hartree
30	C2 Ryd(3d)	0.002200700	2.546347598 Hartree
31	C3 Cor(1S)	1.999121381	-11.141891796 Hartree
32	C3 Val(2S)	0.945481726	-0.206223316 Hartree
33	C3 Ryd(3S)	0.001623372	1.571114095 Hartree
34	C3 Ryd(4S)	0.000057986	4.746088660 Hartree
35	C3 Val(2p)	1.018489596	-0.027855416 Hartree
36	C3 Ryd(3p)	0.003048234	0.968067818 Hartree
37	C3 Val(2p)	0.726829604	0.046859509 Hartree
38	C3 Ryd(3p)	0.006580993	0.925500695 Hartree
39	C3 Val(2p)	1.135891609	-0.052762657 Hartree
40	C3 Ryd(3p)	0.002697564	1.029044869 Hartree
41	C3 Ryd(3d)	0.002432255	2.520609727 Hartree
42	C3 Ryd(3d)	0.000841545	2.356740196 Hartree
43	C3 Ryd(3d)	0.001442730	2.349049823 Hartree
44	C3 Ryd(3d)	0.002337359	2.543324327 Hartree
45	C3 Ryd(3d)	0.002876007	2.570591811 Hartree
46	C4 Cor(1S)	1.999423165	-11.075890259 Hartree
47	C4 Val(2S)	1.103217680	-0.289850610 Hartree
48	C4 Ryd(3S)	0.000465746	1.487503400 Hartree
49	C4 Ryd(4S)	0.000008844	4.667007862 Hartree
50	C4 Val(2p)	1.132307706	-0.059708644 Hartree
51	C4 Ryd(3p)	0.001775463	0.812250972 Hartree
52	C4 Val(2p)	1.202597875	-0.068283050 Hartree
53	C4 Ryd(3p)	0.002094060	0.862897345 Hartree
54	C4 Val(2p)	1.213476583	-0.070714209 Hartree
55	C4 Ryd(3p)	0.001699194	0.863724389 Hartree
56	C4 Ryd(3d)	0.001235360	2.429361279 Hartree
57	C4 Ryd(3d)	0.000670548	2.275945389 Hartree
58	C4 Ryd(3d)	0.000722008	2.274146332 Hartree
59	C4 Ryd(3d)	0.001420813	2.410347086 Hartree
60	C4 Ryd(3d)	0.002025446	2.518078918 Hartree
61	H5 Val(1S)	0.769061664	0.182132730 Hartree
62	H5 Ryd(2S)	0.000962827	0.822699509 Hartree
63	H6 Val(1S)	0.779578233	0.163494261 Hartree
64	H6 Ryd(2S)	0.000675671	0.829840532 Hartree
65	H7 Val(1S)	0.794561753	0.148124837 Hartree
66	H7 Ryd(2S)	0.001132609	0.842026825 Hartree
67	O8 Cor(1S)	1.999836542	-20.353434909 Hartree
68	O8 Val(2S)	1.685768582	-1.123271769 Hartree
69	O8 Ryd(3S)	0.001054954	1.683493516 Hartree
70	O8 Ryd(4S)	0.000016049	4.065667485 Hartree
71	O8 Val(2p)	1.962025833	-0.471407425 Hartree
72	O8 Ryd(3p)	0.002312200	1.340841932 Hartree
73	O8 Val(2p)	1.595024162	-0.377819783 Hartree
74	O8 Ryd(3p)	0.001633940	1.367002272 Hartree
75	O8 Val(2p)	1.548365876	-0.344035749 Hartree
76	O8 Ryd(3p)	0.001467735	1.487753449 Hartree
77	O8 Ryd(3d)	0.001163340	2.329863753 Hartree
78	O8 Ryd(3d)	0.000782199	2.158476686 Hartree
79	O8 Ryd(3d)	0.001210591	2.399071967 Hartree
80	O8 Ryd(3d)	0.001853570	2.647974765 Hartree
81	O8 Ryd(3d)	0.002371767	2.746138031 Hartree
82	H9 Val(1S)	0.528257677	0.291900737 Hartree
83	H9 Ryd(2S)	0.001525583	0.817297370 Hartree
84	H10 Val(1S)	0.789226169	0.182045144 Hartree
85	H10 Ryd(2S)	0.001772701	0.806472600 Hartree
86	H11 Val(1S)	0.779477722	0.169962107 Hartree
87	H11 Ryd(2S)	0.001186725	0.836264786 Hartree
88	H12 Val(1S)	0.794397952	0.154453023 Hartree
89	H12 Ryd(2S)	0.001676268	0.847519450 Hartree
90	H13 Val(1S)	0.770798501	0.193083088 Hartree
91	H13 Ryd(2S)	0.001164950	0.851912833 Hartree
92	H14 Val(1S)	0.783333972	0.176830324 Hartree
93	H14 Ryd(2S)	0.000651779	0.824969830 Hartree
94	H15 Val(1S)	0.787163068	0.171965422 Hartree
95	H15 Ryd(2S)	0.000886483	0.842841151 Hartree

Natural Hybrid Orbitals

Display Range		- / 95
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(28.01%)p2.57(71.88%)d0.00(0.11%)	0.982317489	-0.050133763 Hartree
2	BD(1)C2(C1) 2s(27.61%)p2.62(72.29%)d0.00(0.10%)	1.014855645	-0.072830387 Hartree
3	BD(1)C1(H13) 1s(24.24%)p3.12(75.64%)d0.01(0.12%)	1.227309881	-0.119530346 Hartree
4	BD(1)H13(C1) 13s(100.00%)	0.770797093	0.194026941 Hartree
5	BD(1)C1(H14) 1s(24.10%)p3.14(75.78%)d0.01(0.12%)	1.211893047	-0.114235245 Hartree
6	BD(1)H14(C1) 14s(100.00%)	0.783333932	0.176986631 Hartree
7	BD(1)C1(H15) 1s(23.65%)p3.22(76.23%)d0.01(0.13%)	1.210616653	-0.115710200 Hartree
8	BD(1)H15(C1) 15s(100.00%)	0.787162475	0.172566833 Hartree
9	BD(1)C2(C3) 2s(27.31%)p2.66(72.57%)d0.00(0.11%)	1.020657366	-0.079692427 Hartree
10	BD(1)C3(C2) 3s(28.67%)p2.48(71.20%)d0.00(0.13%)	0.991385655	-0.065893636 Hartree
11	BD(1)C2(H11) 2s(22.91%)p3.36(76.96%)d0.01(0.13%)	1.212603178	-0.119815491 Hartree
12	BD(1)H11(C2) 11s(100.00%)	0.779475860	0.171041812 Hartree
13	BD(1)C2(H12) 2s(22.19%)p3.50(77.68%)d0.01(0.13%)	1.202179724	-0.118883358 Hartree
14	BD(1)H12(C2) 12s(100.00%)	0.794392270	0.156304067 Hartree
15	BD(1)C3(C4) 3s(28.46%)p2.51(71.41%)d0.00(0.13%)	0.992926378	-0.069999240 Hartree
16	BD(1)C4(C3) 4s(28.48%)p2.51(71.41%)d0.00(0.11%)	1.015430207	-0.078282546 Hartree
17	BD(1)C3(O8) 3s(19.36%)p4.15(80.25%)d0.02(0.39%)	0.645334860	0.047790738 Hartree
18	BD(1)O8(C3) 8s(32.25%)p2.10(67.62%)d0.00(0.13%)	1.371867064	-0.527644670 Hartree
19	BD(1)C3(H10) 3s(23.54%)p3.24(76.30%)d0.01(0.16%)	1.206250554	-0.116500909 Hartree
20	BD(1)H10(C3) 10s(100.00%)	0.789212489	0.184952695 Hartree
21	BD(1)C4(H5) 4s(24.25%)p3.12(75.63%)d0.00(0.12%)	1.226034922	-0.129219387 Hartree
22	BD(1)H5(C4) 5s(100.00%)	0.769061349	0.182578693 Hartree
23	BD(1)C4(H6) 4s(24.00%)p3.16(75.87%)d0.01(0.12%)	1.213716032	-0.128357838 Hartree
24	BD(1)H6(C4) 6s(100.00%)	0.779578172	0.163687730 Hartree
25	BD(1)C4(H7) 4s(23.25%)p3.30(76.62%)d0.01(0.13%)	1.203676891	-0.127432260 Hartree
26	BD(1)H7(C4) 7s(100.00%)	0.794560432	0.149009895 Hartree
27	BD(1)O8(H9) 8s(20.35%)p3.91(79.49%)d0.01(0.16%)	1.470651723	-0.485168995 Hartree
28	BD(1)H9(O8) 9s(100.00%)	0.528247064	0.295398688 Hartree
29	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999483133	-11.069961454 Hartree
30	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999305892	-11.074320627 Hartree
31	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999125428	-11.141878841 Hartree
32	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999424026	-11.075744075 Hartree
33	CR(1)O8 s(100.00%)p0.00(0.00%)	1.999837060	-20.353792562 Hartree
34	LP(1)O8 s(47.36%)p1.11(52.58%)d0.00(0.06%)	1.986125663	-0.827841648 Hartree
35	LP(2)O8 s(0.02%)p99.99(99.89%)d3.87(0.09%)	1.971963427	-0.476101491 Hartree
36	RY*(1)C1 s(3.05%)p30.06(91.54%)d1.78(5.41%)	0.003112140	1.081551916 Hartree
37	RY*(2)C1 s(0.02%)p99.99(87.90%)d99.99(12.08%)	0.001910909	1.080484495 Hartree
38	RY*(3)C1 s(13.47%)p6.06(81.66%)d0.36(4.87%)	0.000348801	0.941895781 Hartree
39	RY*(4)C1 s(68.00%)p0.20(13.66%)d0.27(18.34%)	0.000170463	1.709128722 Hartree
40	RY*(5)C1 s(13.40%)p0.55(7.33%)d5.91(79.27%)	0.000014318	2.211168399 Hartree
41	RY*(6)C1 s(0.01%)p99.99(5.07%)d99.99(94.92%)	0.000007802	2.323756577 Hartree
42	RY*(7)C1 s(0.06%)p90.57(5.63%)d99.99(94.30%)	0.000004553	2.216731619 Hartree
43	RY*(8)C1 s(0.40%)p2.26(0.89%)d99.99(98.71%)	0.000000967	2.173073994 Hartree
44	RY*(9)C1 s(98.22%)p0.01(0.79%)d0.01(0.99%)	0.000000532	4.547272386 Hartree
45	RY*(10)C1 s(3.37%)p1.78(6.01%)d26.90(90.62%)	0.000006062	2.334273551 Hartree
46	RY*(1)C2 s(0.13%)p99.99(92.05%)d59.94(7.82%)	0.003481862	1.226521497 Hartree
47	RY*(2)C2 s(9.01%)p9.66(87.02%)d0.44(3.97%)	0.002700805	1.069935194 Hartree
48	RY*(3)C2 s(9.57%)p6.88(65.88%)d2.57(24.55%)	0.000960694	1.296494368 Hartree
49	RY*(4)C2 s(79.46%)p0.12(9.84%)d0.13(10.70%)	0.000342608	1.654038782 Hartree
50	RY*(5)C2 s(1.51%)p14.17(21.41%)d51.01(77.08%)	0.000180458	2.094087414 Hartree
51	RY*(6)C2 s(0.18%)p36.43(6.61%)d99.99(93.20%)	0.000114265	2.127778356 Hartree
52	RY*(7)C2 s(0.31%)p11.03(3.40%)d99.99(96.29%)	0.000078404	2.524053631 Hartree
53	RY*(8)C2 s(7.17%)p1.71(12.24%)d11.24(80.59%)	0.000065234	2.402413385 Hartree
54	RY*(9)C2 s(92.57%)p0.01(1.33%)d0.07(6.10%)	0.000001895	4.521313683 Hartree
55	RY*(10)C2 s(0.07%)p10.07(0.72%)d99.99(99.21%)	0.000003119	2.256571692 Hartree
56	RY*(1)C3 s(8.92%)p10.06(89.69%)d0.16(1.39%)	0.006013120	1.028321387 Hartree
57	RY*(2)C3 s(2.46%)p35.08(86.22%)d4.60(11.32%)	0.003033694	1.206895671 Hartree
58	RY*(3)C3 s(1.94%)p37.01(71.65%)d13.65(26.42%)	0.002348753	1.444744561 Hartree
59	RY*(4)C3 s(0.14%)p63.99(8.85%)d99.99(91.01%)	0.001465677	2.365937424 Hartree
60	RY*(5)C3 s(1.05%)p10.08(10.56%)d84.42(88.40%)	0.000828886	2.162748162 Hartree
61	RY*(6)C3 s(5.51%)p0.41(2.27%)d16.73(92.22%)	0.000580693	2.508764158 Hartree
62	RY*(7)C3 s(80.03%)p0.11(9.08%)d0.14(10.89%)	0.000235265	1.735877407 Hartree
63	RY*(8)C3 s(0.12%)p14.68(1.70%)d99.99(98.18%)	0.000158564	2.356262376 Hartree
64	RY*(9)C3 s(36.94%)p0.39(14.26%)d1.32(48.80%)	0.000059560	2.970362227 Hartree
65	RY*(10)C3 s(62.88%)p0.10(6.56%)d0.49(30.55%)	0.000004874	3.764826860 Hartree
66	RY*(1)C4 s(2.23%)p40.29(89.70%)d3.63(8.08%)	0.002491823	1.092699998 Hartree
67	RY*(2)C4 s(0.02%)p99.99(94.38%)d99.99(5.60%)	0.001623139	0.988633848 Hartree
68	RY*(3)C4 s(50.00%)p0.85(42.64%)d0.15(7.36%)	0.000451619	1.251707697 Hartree
69	RY*(4)C4 s(22.63%)p2.03(45.93%)d1.39(31.45%)	0.000185618	1.489594707 Hartree
70	RY*(5)C4 s(10.77%)p0.98(10.53%)d7.30(78.70%)	0.000086186	2.248682123 Hartree
71	RY*(6)C4 s(3.37%)p1.01(3.39%)d27.64(93.23%)	0.000004103	2.360318121 Hartree
72	RY*(7)C4 s(3.26%)p2.02(6.58%)d27.62(90.15%)	0.000005860	2.194046886 Hartree
73	RY*(8)C4 s(0.96%)p0.76(0.73%)d99.99(98.31%)	0.000003489	2.184946062 Hartree
74	RY*(9)C4 s(97.51%)p0.01(0.99%)d0.02(1.49%)	0.000000308	4.527156743 Hartree
75	RY*(10)C4 s(9.26%)p0.60(5.59%)d9.19(85.15%)	0.000006268	2.238066123 Hartree
76	RY*(1)H5 s(100.00%)	0.000963142	0.822253546 Hartree
77	RY*(1)H6 s(100.00%)	0.000675732	0.829647063 Hartree
78	RY*(1)H7 s(100.00%)	0.001133930	0.841141767 Hartree
79	RY*(1)O8 s(0.28%)p99.99(96.99%)d9.81(2.73%)	0.002216814	1.337889582 Hartree
80	RY*(2)O8 s(9.63%)p8.34(80.31%)d1.04(10.06%)	0.001442172	1.521876290 Hartree
81	RY*(3)O8 s(63.48%)p0.53(33.75%)d0.04(2.78%)	0.000731226	1.821484918 Hartree
82	RY*(4)O8 s(12.57%)p5.47(68.72%)d1.49(18.71%)	0.000034100	1.614899014 Hartree
83	RY*(5)O8 s(99.73%)p0.00(0.17%)d0.00(0.10%)	0.000000167	4.101806505 Hartree
84	RY*(6)O8 s(0.02%)p99.99(2.89%)d99.99(97.09%)	0.000002357	2.332406391 Hartree
85	RY*(7)O8 s(0.03%)p9.22(0.29%)d99.99(99.68%)	0.000002987	2.151937699 Hartree
86	RY*(8)O8 s(0.01%)p99.99(3.54%)d99.99(96.45%)	0.000002307	2.379975847 Hartree
87	RY*(9)O8 s(8.85%)p0.95(8.40%)d9.35(82.75%)	0.000006173	2.335551754 Hartree
88	RY*(10)O8 s(5.41%)p1.00(5.39%)d16.50(89.21%)	0.000004102	2.629035585 Hartree
89	RY*(1)H9 s(100.00%)	0.001536196	0.813799419 Hartree
90	RY*(1)H10 s(100.00%)	0.001786380	0.803565049 Hartree
91	RY*(1)H11 s(100.00%)	0.001188587	0.835185082 Hartree
92	RY*(1)H12 s(100.00%)	0.001681950	0.845668406 Hartree
93	RY*(1)H13 s(100.00%)	0.001166358	0.850968980 Hartree
94	RY*(1)H14 s(100.00%)	0.000651819	0.824813523 Hartree
95	RY*(1)H15 s(100.00%)	0.000887076	0.842239740 Hartree

Natural Bond Orbitals

Display Range		- / 95
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.991405413	-0.785947554 Hartree
2	BD(1)C1-H13	3, 4	1.991425495	-0.660223390 Hartree
3	BD(1)C1-H14	5, 6	1.991470148	-0.663035771 Hartree
4	BD(1)C1-H15	7, 8	1.991522774	-0.660923024 Hartree
5	BD(1)C2-C3	9, 10	1.986319052	-0.799887103 Hartree
6	BD(1)C2-H11	11, 12	1.981247448	-0.662345326 Hartree
7	BD(1)C2-H12	13, 14	1.982928235	-0.660627198 Hartree
8	BD(1)C3-C4	15, 16	1.990821487	-0.806357904 Hartree
9	BD(1)C3-O8	17, 18	1.994280349	-1.043450347 Hartree
10	BD(1)C3-H10	19, 20	1.974027561	-0.667029370 Hartree
11	BD(1)C4-H5	21, 22	1.990819923	-0.670750739 Hartree
12	BD(1)C4-H6	23, 24	1.988225210	-0.674763153 Hartree
13	BD(1)C4-H7	25, 26	1.990946966	-0.673358844 Hartree
14	BD(1)O8-H9	27, 28	1.991153232	-0.907078837 Hartree
15	CR(1)C1	29	1.999483133	-11.069961454 Hartree
16	CR(1)C2	30	1.999305892	-11.074320627 Hartree
17	CR(1)C3	31	1.999125428	-11.141878841 Hartree
18	CR(1)C4	32	1.999424026	-11.075744075 Hartree
19	CR(1)O8	33	1.999837060	-20.353792562 Hartree
20	LP(1)O8	34	1.986125663	-0.827841648 Hartree
21	LP(2)O8	35	1.971963427	-0.476101491 Hartree
22	RY*(1)C1	36	0.003112140	1.081551916 Hartree
23	RY*(2)C1	37	0.001910909	1.080484495 Hartree
24	RY*(3)C1	38	0.000348801	0.941895781 Hartree
25	RY*(4)C1	39	0.000170463	1.709128722 Hartree
26	RY*(5)C1	40	0.000014318	2.211168399 Hartree
27	RY*(6)C1	41	0.000007802	2.323756577 Hartree
28	RY*(7)C1	42	0.000004553	2.216731619 Hartree
29	RY*(8)C1	43	0.000000967	2.173073994 Hartree
30	RY*(9)C1	44	0.000000532	4.547272386 Hartree
31	RY*(10)C1	45	0.000006062	2.334273551 Hartree
32	RY*(1)C2	46	0.003481862	1.226521497 Hartree
33	RY*(2)C2	47	0.002700805	1.069935194 Hartree
34	RY*(3)C2	48	0.000960694	1.296494368 Hartree
35	RY*(4)C2	49	0.000342608	1.654038782 Hartree
36	RY*(5)C2	50	0.000180458	2.094087414 Hartree
37	RY*(6)C2	51	0.000114265	2.127778356 Hartree
38	RY*(7)C2	52	0.000078404	2.524053631 Hartree
39	RY*(8)C2	53	0.000065234	2.402413385 Hartree
40	RY*(9)C2	54	0.000001895	4.521313683 Hartree
41	RY*(10)C2	55	0.000003119	2.256571692 Hartree
42	RY*(1)C3	56	0.006013120	1.028321387 Hartree
43	RY*(2)C3	57	0.003033694	1.206895671 Hartree
44	RY*(3)C3	58	0.002348753	1.444744561 Hartree
45	RY*(4)C3	59	0.001465677	2.365937424 Hartree
46	RY*(5)C3	60	0.000828886	2.162748162 Hartree
47	RY*(6)C3	61	0.000580693	2.508764158 Hartree
48	RY*(7)C3	62	0.000235265	1.735877407 Hartree
49	RY*(8)C3	63	0.000158564	2.356262376 Hartree
50	RY*(9)C3	64	0.000059560	2.970362227 Hartree
51	RY*(10)C3	65	0.000004874	3.764826860 Hartree
52	RY*(1)C4	66	0.002491823	1.092699998 Hartree
53	RY*(2)C4	67	0.001623139	0.988633848 Hartree
54	RY*(3)C4	68	0.000451619	1.251707697 Hartree
55	RY*(4)C4	69	0.000185618	1.489594707 Hartree
56	RY*(5)C4	70	0.000086186	2.248682123 Hartree
57	RY*(6)C4	71	0.000004103	2.360318121 Hartree
58	RY*(7)C4	72	0.000005860	2.194046886 Hartree
59	RY*(8)C4	73	0.000003489	2.184946062 Hartree
60	RY*(9)C4	74	0.000000308	4.527156743 Hartree
61	RY*(10)C4	75	0.000006268	2.238066123 Hartree
62	RY*(1)H5	76	0.000963142	0.822253546 Hartree
63	RY*(1)H6	77	0.000675732	0.829647063 Hartree
64	RY*(1)H7	78	0.001133930	0.841141767 Hartree
65	RY*(1)O8	79	0.002216814	1.337889582 Hartree
66	RY*(2)O8	80	0.001442172	1.521876290 Hartree
67	RY*(3)O8	81	0.000731226	1.821484918 Hartree
68	RY*(4)O8	82	0.000034100	1.614899014 Hartree
69	RY*(5)O8	83	0.000000167	4.101806505 Hartree
70	RY*(6)O8	84	0.000002357	2.332406391 Hartree
71	RY*(7)O8	85	0.000002987	2.151937699 Hartree
72	RY*(8)O8	86	0.000002307	2.379975847 Hartree
73	RY*(9)O8	87	0.000006173	2.335551754 Hartree
74	RY*(10)O8	88	0.000004102	2.629035585 Hartree
75	RY*(1)H9	89	0.001536196	0.813799419 Hartree
76	RY*(1)H10	90	0.001786380	0.803565049 Hartree
77	RY*(1)H11	91	0.001188587	0.835185082 Hartree
78	RY*(1)H12	92	0.001681950	0.845668406 Hartree
79	RY*(1)H13	93	0.001166358	0.850968980 Hartree
80	RY*(1)H14	94	0.000651819	0.824813523 Hartree
81	RY*(1)H15	95	0.000887076	0.842239740 Hartree
82	BD*(1)C1-C2		0.005767720	0.662983403 Hartree
83	BD*(1)C1-H13		0.006681479	0.734719985 Hartree
84	BD*(1)C1-H14		0.003756830	0.725787158 Hartree
85	BD*(1)C1-H15		0.006256354	0.717779658 Hartree
86	BD*(1)C2-C3		0.025723969	0.654301041 Hartree
87	BD*(1)C2-H11		0.010831591	0.713571646 Hartree
88	BD*(1)C2-H12		0.013643759	0.698047907 Hartree
89	BD*(1)C3-C4		0.017535097	0.658076119 Hartree
90	BD*(1)C3-O8		0.022921574	0.563596415 Hartree
91	BD*(1)C3-H10		0.021435482	0.735481156 Hartree
92	BD*(1)C4-H5		0.004276347	0.724110044 Hartree
93	BD*(1)C4-H6		0.005068995	0.710093045 Hartree
94	BD*(1)C4-H7		0.007290356	0.694936479 Hartree
95	BD*(1)O8-H9		0.007745554	0.717308530 Hartree

Quote

WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG

WebMO Job Summary

359597: R-2-butanol (C4H10O), Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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