WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₃H₉N
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-174.470667712 Hartree
Dipole Moment	0.5753 Debye
Server	batch (429673)
CPU time	17.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	26.7606240	0.89263833315
b	3.8529219	0.12851964074
c	3.5955142	0.11993344409

Molecular Orbitals

Display Range		- / 78
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.29927 Hartree
2	-	2	-10.20160 Hartree
3	-	2	-10.19630 Hartree
4	-	2	-10.17444 Hartree
5	-	2	-0.88579 Hartree
6	-	2	-0.74196 Hartree
7	-	2	-0.65185 Hartree
8	-	2	-0.60181 Hartree
9	-	2	-0.46908 Hartree
10	-	2	-0.45099 Hartree
11	-	2	-0.44982 Hartree
12	-	2	-0.40052 Hartree
13	-	2	-0.38138 Hartree
14	-	2	-0.35597 Hartree
15	-	2	-0.34942 Hartree
16	-	2	-0.34257 Hartree
17	-	2	-0.18679 Hartree
18	-	0	0.09726 Hartree
19	-	0	0.11512 Hartree
20	-	0	0.12400 Hartree
21	-	0	0.15824 Hartree
22	-	0	0.15899 Hartree
23	-	0	0.17975 Hartree
24	-	0	0.19013 Hartree
25	-	0	0.19055 Hartree
26	-	0	0.20466 Hartree
27	-	0	0.23538 Hartree
28	-	0	0.26369 Hartree
29	-	0	0.28349 Hartree
30	-	0	0.49718 Hartree
31	-	0	0.52241 Hartree
32	-	0	0.55979 Hartree
33	-	0	0.57891 Hartree
34	-	0	0.59890 Hartree
35	-	0	0.60726 Hartree
36	-	0	0.64865 Hartree
37	-	0	0.70406 Hartree
38	-	0	0.77361 Hartree
39	-	0	0.81671 Hartree
40	-	0	0.83373 Hartree
41	-	0	0.86904 Hartree
42	-	0	0.88852 Hartree
43	-	0	0.88883 Hartree
44	-	0	0.89846 Hartree
45	-	0	0.92548 Hartree
46	-	0	0.93485 Hartree
47	-	0	0.94535 Hartree
48	-	0	0.96767 Hartree
49	-	0	0.98620 Hartree
50	-	0	1.00589 Hartree
51	-	0	1.08830 Hartree
52	-	0	1.28325 Hartree
53	-	0	1.36707 Hartree
54	-	0	1.43024 Hartree
55	-	0	1.47920 Hartree
56	-	0	1.58635 Hartree
57	-	0	1.65148 Hartree
58	-	0	1.89063 Hartree
59	-	0	1.91974 Hartree
60	-	0	1.92297 Hartree
61	-	0	1.98345 Hartree
62	-	0	2.08112 Hartree
63	-	0	2.08118 Hartree
64	-	0	2.10762 Hartree
65	-	0	2.15844 Hartree
66	-	0	2.18804 Hartree
67	-	0	2.24026 Hartree
68	-	0	2.31484 Hartree
69	-	0	2.34566 Hartree
70	-	0	2.48604 Hartree
71	-	0	2.51057 Hartree
72	-	0	2.61179 Hartree
73	-	0	2.78134 Hartree
74	-	0	2.84227 Hartree
75	-	0	3.88941 Hartree
76	-	0	4.18729 Hartree
77	-	0	4.26587 Hartree
78	-	0	4.44822 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.46288
2	H	0.19826
3	H	0.19826
4	H	0.22594
5	N	-0.71840
6	C	-0.24722
7	C	-0.68924
8	H	0.23862
9	H	0.22718
10	H	0.22718
11	H	0.20239
12	H	0.20239
13	H	0.39750

Natural Atomic Orbitals

Display Range		- / 78
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994712	-10.196272824 Hartree
2	C1 Val(2s)	1.081587971	-0.167945868 Hartree
3	C1 Ryd(3s)	0.001292272	1.212822225 Hartree
4	C1 Ryd(4s)	0.000023920	4.221776147 Hartree
5	C1 Val(2p)	1.025259898	-0.036487227 Hartree
6	C1 Ryd(3p)	0.002280720	0.549915586 Hartree
7	C1 Val(2p)	1.120697387	-0.056149382 Hartree
8	C1 Ryd(3p)	0.002578154	0.663289811 Hartree
9	C1 Val(2p)	1.223092577	-0.069883232 Hartree
10	C1 Ryd(3p)	0.000374338	0.633711169 Hartree
11	C1 Ryd(3d)	0.000988748	2.153073918 Hartree
12	C1 Ryd(3d)	0.002366211	2.180251912 Hartree
13	C1 Ryd(3d)	0.000362696	1.809004593 Hartree
14	C1 Ryd(3d)	0.000953496	2.102296173 Hartree
15	C1 Ryd(3d)	0.001029987	2.105406541 Hartree
16	H2 Val(1s)	0.799297152	0.093599273 Hartree
17	H2 Ryd(2s)	0.002438415	0.669390498 Hartree
18	H3 Val(1s)	0.799297152	0.093599273 Hartree
19	H3 Ryd(2s)	0.002438415	0.669390498 Hartree
20	H4 Val(1s)	0.773343600	0.099483528 Hartree
21	H4 Ryd(2s)	0.000712297	0.640675892 Hartree
22	N5 Cor(1s)	1.999999774	-14.299230858 Hartree
23	N5 Val(2s)	1.238094222	-0.380081367 Hartree
24	N5 Ryd(3s)	0.000759815	1.434855520 Hartree
25	N5 Ryd(4s)	0.000034996	3.800866995 Hartree
26	N5 Val(2p)	1.327359306	-0.155032103 Hartree
27	N5 Ryd(3p)	0.001315232	1.153374564 Hartree
28	N5 Val(2p)	1.250746426	-0.141093472 Hartree
29	N5 Ryd(3p)	0.001338852	0.995956628 Hartree
30	N5 Val(2p)	1.888445402	-0.197901221 Hartree
31	N5 Ryd(3p)	0.006865790	0.861915722 Hartree
32	N5 Ryd(3d)	0.000965008	2.388295922 Hartree
33	N5 Ryd(3d)	0.000139409	1.839843273 Hartree
34	N5 Ryd(3d)	0.000140532	1.957537041 Hartree
35	N5 Ryd(3d)	0.000908552	2.365705367 Hartree
36	N5 Ryd(3d)	0.001286624	2.208792294 Hartree
37	C6 Cor(1s)	1.999994567	-10.201561897 Hartree
38	C6 Val(2s)	1.015867705	-0.143124853 Hartree
39	C6 Ryd(3s)	0.001807583	1.303950496 Hartree
40	C6 Ryd(4s)	0.000045140	4.320078748 Hartree
41	C6 Val(2p)	1.112225811	-0.049858563 Hartree
42	C6 Ryd(3p)	0.002411250	0.665288257 Hartree
43	C6 Val(2p)	0.883674199	-0.008540760 Hartree
44	C6 Ryd(3p)	0.001959343	0.600414127 Hartree
45	C6 Val(2p)	1.221649470	-0.067174521 Hartree
46	C6 Ryd(3p)	0.001922903	0.763307420 Hartree
47	C6 Ryd(3d)	0.000609542	2.145369301 Hartree
48	C6 Ryd(3d)	0.001324596	2.089393706 Hartree
49	C6 Ryd(3d)	0.001731918	1.984702231 Hartree
50	C6 Ryd(3d)	0.001112448	2.245523918 Hartree
51	C6 Ryd(3d)	0.000882224	2.135965649 Hartree
52	C7 Cor(1s)	1.999994599	-10.174406583 Hartree
53	C7 Val(2s)	1.112897263	-0.184931055 Hartree
54	C7 Ryd(3s)	0.000297362	1.251027206 Hartree
55	C7 Ryd(4s)	0.000026913	4.253340404 Hartree
56	C7 Val(2p)	1.109592858	-0.055139360 Hartree
57	C7 Ryd(3p)	0.000679736	0.562511328 Hartree
58	C7 Val(2p)	1.218927416	-0.073515895 Hartree
59	C7 Ryd(3p)	0.002008880	0.675906808 Hartree
60	C7 Val(2p)	1.239873830	-0.075558545 Hartree
61	C7 Ryd(3p)	0.000796702	0.639798712 Hartree
62	C7 Ryd(3d)	0.000471578	1.992944954 Hartree
63	C7 Ryd(3d)	0.001323485	2.110820273 Hartree
64	C7 Ryd(3d)	0.000386030	1.875534372 Hartree
65	C7 Ryd(3d)	0.001036678	2.131569551 Hartree
66	C7 Ryd(3d)	0.000928579	2.088013101 Hartree
67	H8 Val(1s)	0.760784860	0.106227575 Hartree
68	H8 Ryd(2s)	0.000594849	0.655863224 Hartree
69	H9 Val(1s)	0.771300154	0.100578608 Hartree
70	H9 Ryd(2s)	0.001515827	0.666354819 Hartree
71	H10 Val(1s)	0.771300154	0.100578608 Hartree
72	H10 Ryd(2s)	0.001515827	0.666354819 Hartree
73	H11 Val(1s)	0.794718320	0.098226006 Hartree
74	H11 Ryd(2s)	0.002890468	0.674131332 Hartree
75	H12 Val(1s)	0.794718320	0.098226006 Hartree
76	H12 Ryd(2s)	0.002890468	0.674131332 Hartree
77	H13 Val(1s)	0.600851210	0.184107495 Hartree
78	H13 Ryd(2s)	0.001648877	0.624681023 Hartree

Natural Hybrid Orbitals

Display Range		- / 78
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994712	-10.196272824 Hartree
2	CR(1)N5 s(100.00%)	1.999999774	-14.299230858 Hartree
3	CR(1)C6 s(100.00%)	1.999994567	-10.201561897 Hartree
4	CR(1)C7 s(100.00%)	1.999994599	-10.174406583 Hartree
5	LP(1)N5 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.889796394	-0.198760344 Hartree
6	BD(1)C1(H2) 1s(24.90%)p3.01(75.01%)d0.00(0.09%)	1.222390000	-0.104405029 Hartree
7	BD(1)H2(C1) 2s(100.00%)	0.799259762	0.097480227 Hartree
8	BD(1)C1(H3) 1s(24.90%)p3.01(75.01%)d0.00(0.09%)	1.222390000	-0.104405029 Hartree
9	BD(1)H3(C1) 3s(100.00%)	0.799259762	0.097480227 Hartree
10	BD(1)C1(H4) 1s(24.33%)p3.11(75.58%)d0.00(0.09%)	1.219957100	-0.102851628 Hartree
11	BD(1)H4(C1) 4s(100.00%)	0.773343507	0.099684171 Hartree
12	BD(1)C1(N5) 1s(25.99%)p2.84(73.90%)d0.00(0.12%)	0.792978369	0.010502444 Hartree
13	BD(1)N5(C1) 5s(34.79%)p1.87(65.14%)d0.00(0.07%)	1.207207953	-0.207847412 Hartree
14	BD(1)N5(C6) 5s(35.40%)p1.82(64.53%)d0.00(0.07%)	1.210524912	-0.207118178 Hartree
15	BD(1)C6(N5) 6s(24.91%)p3.01(74.98%)d0.00(0.12%)	0.797998954	0.011247110 Hartree
16	BD(1)N5(H13) 5s(29.69%)p2.37(70.24%)d0.00(0.08%)	1.402530239	-0.251472017 Hartree
17	BD(1)H13(N5) 13s(100.00%)	0.600836873	0.187329137 Hartree
18	BD(1)C6(C7) 6s(27.64%)p2.62(72.31%)d0.00(0.05%)	0.997118229	-0.052404668 Hartree
19	BD(1)C7(C6) 7s(28.48%)p2.51(71.46%)d0.00(0.05%)	0.996779019	-0.055895873 Hartree
20	BD(1)C6(H11) 6s(23.80%)p3.20(76.11%)d0.00(0.09%)	1.222237976	-0.100171650 Hartree
21	BD(1)H11(C6) 11s(100.00%)	0.794669264	0.102701746 Hartree
22	BD(1)C6(H12) 6s(23.80%)p3.20(76.11%)d0.00(0.09%)	1.222237976	-0.100171650 Hartree
23	BD(1)H12(C6) 12s(100.00%)	0.794669264	0.102701746 Hartree
24	BD(1)C7(H8) 7s(23.98%)p3.17(75.93%)d0.00(0.08%)	1.231861488	-0.104275114 Hartree
25	BD(1)H8(C7) 8s(100.00%)	0.760784842	0.106138317 Hartree
26	BD(1)C7(H9) 7s(23.77%)p3.20(76.15%)d0.00(0.09%)	1.228653886	-0.105573917 Hartree
27	BD(1)H9(C7) 9s(100.00%)	0.771296796	0.101796874 Hartree
28	BD(1)C7(H10) 7s(23.77%)p3.20(76.15%)d0.00(0.09%)	1.228653886	-0.105573917 Hartree
29	BD(1)H10(C7) 10s(100.00%)	0.771296796	0.101796874 Hartree
30	RY(1)C1 s(1.14%)p79.04(90.11%)d7.68(8.75%)	0.002886313	0.847771207 Hartree
31	RY(2)C1 s(0.00%)p1.00(14.69%)d5.81(85.31%)	0.001742244	1.883841887 Hartree
32	RY(3)C1 s(18.84%)p4.15(78.19%)d0.16(2.97%)	0.000402913	0.683030835 Hartree
33	RY(4)C1 s(65.59%)p0.06(4.19%)d0.46(30.22%)	0.000092757	1.849319396 Hartree
34	RY(5)C1 s(0.00%)p1.00(75.28%)d0.33(24.72%)	0.000040268	0.920532711 Hartree
35	RY(6)C1 s(44.71%)p0.11(5.03%)d1.12(50.26%)	0.000005323	2.927979733 Hartree
36	RY(7)C1 s(62.69%)p0.28(17.70%)d0.31(19.61%)	0.000002644	2.492848932 Hartree
37	RY(8)C1 s(0.00%)p1.00(10.15%)d8.85(89.85%)	0.000000322	1.813747575 Hartree
38	RY(9)C1 s(4.97%)p0.99(4.92%)d18.13(90.11%)	0.000000113	2.130402458 Hartree
39	RY(10)C1 s(1.96%)p0.11(0.22%)d50.00(97.82%)	0.000000008	2.052766871 Hartree
40	RY(1)H2 s(100.00%)	0.002475805	0.665509545 Hartree
41	RY(1)H3 s(100.00%)	0.002475805	0.665509545 Hartree
42	RY(1)H4 s(100.00%)	0.000712390	0.640475250 Hartree
43	RY(1)N5 s(0.00%)p1.00(97.61%)d0.02(2.39%)	0.005649985	0.855951466 Hartree
44	RY(2)N5 s(31.90%)p1.66(52.94%)d0.48(15.16%)	0.001710178	1.413968142 Hartree
45	RY(3)N5 s(0.02%)p99.99(61.35%)d99.99(38.63%)	0.000530265	1.695609972 Hartree
46	RY(4)N5 s(63.29%)p0.21(13.09%)d0.37(23.62%)	0.000281756	2.029583820 Hartree
47	RY(5)N5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000141296	1.971474133 Hartree
48	RY(6)N5 s(11.07%)p3.21(35.47%)d4.83(53.46%)	0.000014693	1.877035596 Hartree
49	RY(7)N5 s(15.04%)p2.09(31.43%)d3.56(53.54%)	0.000006713	1.800336699 Hartree
50	RY(8)N5 s(0.00%)p1.00(2.39%)d40.78(97.61%)	0.000003459	1.832729560 Hartree
51	RY(9)N5 s(77.18%)p0.07(5.73%)d0.22(17.09%)	0.000002253	3.336594690 Hartree
52	RY(10)N5 s(1.63%)p0.06(0.09%)d60.47(98.28%)	0.000000070	2.184949037 Hartree
53	RY(1)C6 s(8.24%)p10.19(84.00%)d0.94(7.76%)	0.003081697	0.864232245 Hartree
54	RY(2)C6 s(0.00%)p1.00(51.71%)d0.93(48.29%)	0.002307573	1.552039607 Hartree
55	RY(3)C6 s(0.00%)p1.00(29.87%)d2.35(70.13%)	0.000972943	1.539851175 Hartree
56	RY(4)C6 s(0.41%)p99.99(81.26%)d44.70(18.33%)	0.000827603	0.902195672 Hartree
57	RY(5)C6 s(24.05%)p0.79(19.11%)d2.36(56.84%)	0.000288372	1.715627088 Hartree
58	RY(6)C6 s(67.53%)p0.03(1.76%)d0.45(30.72%)	0.000100923	2.420050173 Hartree
59	RY(7)C6 s(27.99%)p0.28(7.91%)d2.29(64.10%)	0.000026191	1.988118554 Hartree
60	RY(8)C6 s(0.00%)p1.00(18.54%)d4.39(81.46%)	0.000021606	1.740807120 Hartree
61	RY(9)C6 s(36.80%)p0.16(5.73%)d1.56(57.47%)	0.000004077	2.805411704 Hartree
62	RY(10)C6 s(34.85%)p0.02(0.59%)d1.85(64.56%)	0.000000012	2.698462677 Hartree
63	RY(1)C7 s(1.69%)p53.50(90.46%)d4.64(7.85%)	0.001983831	0.839702832 Hartree
64	RY(2)C7 s(0.00%)p1.00(73.48%)d0.36(26.52%)	0.001032800	1.058847202 Hartree
65	RY(3)C7 s(71.81%)p0.20(14.30%)d0.19(13.89%)	0.000129040	1.719441674 Hartree
66	RY(4)C7 s(16.91%)p4.67(78.90%)d0.25(4.19%)	0.000079428	0.743119929 Hartree
67	RY(5)C7 s(0.00%)p1.00(15.27%)d5.55(84.73%)	0.000060069	1.844265020 Hartree
68	RY(6)C7 s(9.18%)p1.00(9.21%)d8.89(81.61%)	0.000009428	1.876428471 Hartree
69	RY(7)C7 s(9.91%)p0.04(0.35%)d9.06(89.74%)	0.000003939	1.974683790 Hartree
70	RY(8)C7 s(58.10%)p0.12(6.76%)d0.60(35.14%)	0.000000406	3.016329541 Hartree
71	RY(9)C7 s(0.00%)p1.00(11.37%)d7.79(88.63%)	0.000000000	1.718042807 Hartree
72	RY(10)C7 s(32.40%)p0.01(0.22%)d2.08(67.38%)	0.000000091	2.772779409 Hartree
73	RY(1)H8 s(100.00%)	0.000594867	0.655952482 Hartree
74	RY(1)H9 s(100.00%)	0.001519185	0.665136553 Hartree
75	RY(1)H10 s(100.00%)	0.001519185	0.665136553 Hartree
76	RY(1)H11 s(100.00%)	0.002939523	0.669655593 Hartree
77	RY(1)H12 s(100.00%)	0.002939523	0.669655593 Hartree
78	RY(1)H13 s(100.00%)	0.001663214	0.621459380 Hartree

Natural Bond Orbitals

Display Range		- / 78
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994712	-10.196272824 Hartree
2	CR(1)N5	2	1.999999774	-14.299230858 Hartree
3	CR(1)C6	3	1.999994567	-10.201561897 Hartree
4	CR(1)C7	4	1.999994599	-10.174406583 Hartree
5	LP(1)N5	5	1.889796394	-0.198760344 Hartree
6	BD(1)C1-H2	6, 7	1.994055270	-0.456649305 Hartree
7	BD(1)C1-H3	8, 9	1.994055270	-0.456649305 Hartree
8	BD(1)C1-H4	10, 11	1.989753773	-0.466285592 Hartree
9	BD(1)C1-N5	12, 13	1.994063714	-0.620711851 Hartree
10	BD(1)N5-C6	14, 15	1.991594070	-0.618047379 Hartree
11	BD(1)N5-H13	16, 17	1.989480382	-0.575840329 Hartree
12	BD(1)C6-C7	18, 19	1.989195227	-0.510853627 Hartree
13	BD(1)C6-H11	20, 21	1.984158008	-0.449478798 Hartree
14	BD(1)C6-H12	22, 23	1.984158008	-0.449478798 Hartree
15	BD(1)C7-H8	24, 25	1.988930082	-0.460731465 Hartree
16	BD(1)C7-H9	26, 27	1.990917938	-0.459720474 Hartree
17	BD(1)C7-H10	28, 29	1.990917938	-0.459720474 Hartree
18	BD*(1)C1-H2		0.027594492	0.449724503 Hartree
19	BD*(1)C1-H3		0.027594492	0.449724503 Hartree
20	BD*(1)C1-H4		0.003546834	0.463118135 Hartree
21	BD*(1)C1-N5		0.006122607	0.423366883 Hartree
22	BD*(1)N5-C6		0.016929796	0.422176311 Hartree
23	BD*(1)N5-H13		0.013886730	0.511697448 Hartree
24	BD*(1)C6-C7		0.004702021	0.402553086 Hartree
25	BD*(1)C6-H11		0.032749232	0.452008893 Hartree
26	BD*(1)C6-H12		0.032749232	0.452008893 Hartree
27	BD*(1)C7-H8		0.003716248	0.462594668 Hartree
28	BD*(1)C7-H9		0.009032743	0.455943431 Hartree
29	BD*(1)C7-H10		0.009032743	0.455943431 Hartree
30	RY(1)C1	30	0.002886313	0.847771207 Hartree
31	RY(2)C1	31	0.001742244	1.883841887 Hartree
32	RY(3)C1	32	0.000402913	0.683030835 Hartree
33	RY(4)C1	33	0.000092757	1.849319396 Hartree
34	RY(5)C1	34	0.000040268	0.920532711 Hartree
35	RY(6)C1	35	0.000005323	2.927979733 Hartree
36	RY(7)C1	36	0.000002644	2.492848932 Hartree
37	RY(8)C1	37	0.000000322	1.813747575 Hartree
38	RY(9)C1	38	0.000000113	2.130402458 Hartree
39	RY(10)C1	39	0.000000008	2.052766871 Hartree
40	RY(1)H2	40	0.002475805	0.665509545 Hartree
41	RY(1)H3	41	0.002475805	0.665509545 Hartree
42	RY(1)H4	42	0.000712390	0.640475250 Hartree
43	RY(1)N5	43	0.005649985	0.855951466 Hartree
44	RY(2)N5	44	0.001710178	1.413968142 Hartree
45	RY(3)N5	45	0.000530265	1.695609972 Hartree
46	RY(4)N5	46	0.000281756	2.029583820 Hartree
47	RY(5)N5	47	0.000141296	1.971474133 Hartree
48	RY(6)N5	48	0.000014693	1.877035596 Hartree
49	RY(7)N5	49	0.000006713	1.800336699 Hartree
50	RY(8)N5	50	0.000003459	1.832729560 Hartree
51	RY(9)N5	51	0.000002253	3.336594690 Hartree
52	RY(10)N5	52	0.000000070	2.184949037 Hartree
53	RY(1)C6	53	0.003081697	0.864232245 Hartree
54	RY(2)C6	54	0.002307573	1.552039607 Hartree
55	RY(3)C6	55	0.000972943	1.539851175 Hartree
56	RY(4)C6	56	0.000827603	0.902195672 Hartree
57	RY(5)C6	57	0.000288372	1.715627088 Hartree
58	RY(6)C6	58	0.000100923	2.420050173 Hartree
59	RY(7)C6	59	0.000026191	1.988118554 Hartree
60	RY(8)C6	60	0.000021606	1.740807120 Hartree
61	RY(9)C6	61	0.000004077	2.805411704 Hartree
62	RY(10)C6	62	0.000000012	2.698462677 Hartree
63	RY(1)C7	63	0.001983831	0.839702832 Hartree
64	RY(2)C7	64	0.001032800	1.058847202 Hartree
65	RY(3)C7	65	0.000129040	1.719441674 Hartree
66	RY(4)C7	66	0.000079428	0.743119929 Hartree
67	RY(5)C7	67	0.000060069	1.844265020 Hartree
68	RY(6)C7	68	0.000009428	1.876428471 Hartree
69	RY(7)C7	69	0.000003939	1.974683790 Hartree
70	RY(8)C7	70	0.000000406	3.016329541 Hartree
71	RY(9)C7	71	0.000000000	1.718042807 Hartree
72	RY(10)C7	72	0.000000091	2.772779409 Hartree
73	RY(1)H8	73	0.000594867	0.655952482 Hartree
74	RY(1)H9	74	0.001519185	0.665136553 Hartree
75	RY(1)H10	75	0.001519185	0.665136553 Hartree
76	RY(1)H11	76	0.002939523	0.669655593 Hartree
77	RY(1)H12	77	0.002939523	0.669655593 Hartree
78	RY(1)H13	78	0.001663214	0.621459380 Hartree

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OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE

WebMO Job Summary

418507: C3H9N ethylmethylamine TS Cs, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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