WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₄H₈
Symmetry	C2H
Basis	6-31G(d)
RB3LYP Energy	-157.215343813 Hartree
Dipole Moment	0.0000 Debye
Server	default (2753893)
CPU time	8.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	33.2241346	1.10823783966
b	3.9191086	0.13072739141
c	3.6680847	0.12235413541

Molecular Orbitals

Display Range		- / 76
Orbital	Symmetry	Occupancy	Energy	Actions
1	BU	2	-10.17068 Hartree
2	AG	2	-10.17068 Hartree
3	AG	2	-10.16774 Hartree
4	BU	2	-10.16669 Hartree
5	AG	2	-0.79418 Hartree
6	BU	2	-0.71883 Hartree
7	AG	2	-0.63276 Hartree
8	BU	2	-0.54157 Hartree
9	AG	2	-0.43623 Hartree
10	BU	2	-0.43094 Hartree
11	AU	2	-0.41622 Hartree
12	BG	2	-0.40022 Hartree
13	BU	2	-0.37302 Hartree
14	AG	2	-0.34965 Hartree
15	AG	2	-0.32917 Hartree
16	AU	2	-0.23167 Hartree
17	BG	0	0.02804 Hartree
18	AG	0	0.12254 Hartree
19	BU	0	0.12544 Hartree
20	BU	0	0.13067 Hartree
21	AG	0	0.14675 Hartree
22	AU	0	0.17614 Hartree
23	BU	0	0.20133 Hartree
24	BG	0	0.21824 Hartree
25	AG	0	0.21891 Hartree
26	BU	0	0.25219 Hartree
27	AG	0	0.30238 Hartree
28	BU	0	0.35815 Hartree
29	AG	0	0.49911 Hartree
30	BU	0	0.54314 Hartree
31	AU	0	0.55455 Hartree
32	BU	0	0.58268 Hartree
33	AG	0	0.59056 Hartree
34	BG	0	0.59369 Hartree
35	AU	0	0.66025 Hartree
36	BG	0	0.69200 Hartree
37	AG	0	0.71849 Hartree
38	BU	0	0.78017 Hartree
39	BU	0	0.79742 Hartree
40	AG	0	0.80779 Hartree
41	AG	0	0.88676 Hartree
42	BG	0	0.88912 Hartree
43	AU	0	0.89124 Hartree
44	BU	0	0.90059 Hartree
45	AG	0	0.93042 Hartree
46	BU	0	0.93666 Hartree
47	BU	0	0.96684 Hartree
48	AG	0	0.97020 Hartree
49	BU	0	1.17168 Hartree
50	AG	0	1.18175 Hartree
51	AG	0	1.29035 Hartree
52	BG	0	1.42280 Hartree
53	AU	0	1.43753 Hartree
54	BU	0	1.45677 Hartree
55	AU	0	1.58121 Hartree
56	AG	0	1.79001 Hartree
57	BU	0	1.85097 Hartree
58	BU	0	1.88537 Hartree
59	AG	0	1.91618 Hartree
60	BG	0	2.04234 Hartree
61	BU	0	2.15623 Hartree
62	AG	0	2.16718 Hartree
63	BG	0	2.17630 Hartree
64	AU	0	2.19638 Hartree
65	AG	0	2.21506 Hartree
66	AU	0	2.34315 Hartree
67	BU	0	2.38481 Hartree
68	AG	0	2.43017 Hartree
69	BG	0	2.52398 Hartree
70	BU	0	2.65899 Hartree
71	BU	0	2.84835 Hartree
72	AG	0	2.95866 Hartree
73	AG	0	4.14627 Hartree
74	BU	0	4.17902 Hartree
75	AG	0	4.28969 Hartree
76	BU	0	4.47483 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.70212
2	C	-0.21867
3	C	-0.21867
4	C	-0.70212
5	H	0.23728
6	H	0.23211
7	H	0.23728
8	H	0.21411
9	H	0.21411
10	H	0.23728
11	H	0.23728
12	H	0.23211

Natural Atomic Orbitals

Display Range		- / 76
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999436606	-10.039978575 Hartree
2	C1 Val(2S)	1.104493440	-0.242836656 Hartree
3	C1 Ryd(3S)	0.000233178	1.271729905 Hartree
4	C1 Ryd(4S)	0.000011204	4.224316829 Hartree
5	C1 Val(2p)	1.248827639	-0.072700936 Hartree
6	C1 Ryd(3p)	0.002771078	0.689207048 Hartree
7	C1 Val(2p)	1.097016136	-0.063039994 Hartree
8	C1 Ryd(3p)	0.000942790	0.544678842 Hartree
9	C1 Val(2p)	1.244708185	-0.071029225 Hartree
10	C1 Ryd(3p)	0.000307427	0.633656808 Hartree
11	C1 Ryd(3d)	0.000540644	1.990876807 Hartree
12	C1 Ryd(3d)	0.000684273	2.056305138 Hartree
13	C1 Ryd(3d)	0.000692408	1.916699425 Hartree
14	C1 Ryd(3d)	0.000783769	2.236159917 Hartree
15	C1 Ryd(3d)	0.000676180	2.145735872 Hartree
16	C2 Cor(1S)	1.998960703	-10.018176915 Hartree
17	C2 Val(2S)	0.965239302	-0.153906838 Hartree
18	C2 Ryd(3S)	0.001173495	1.040914881 Hartree
19	C2 Ryd(4S)	0.000040666	4.120765910 Hartree
20	C2 Val(2p)	1.175568508	-0.027359030 Hartree
21	C2 Ryd(3p)	0.003158179	0.777889551 Hartree
22	C2 Val(2p)	1.057272444	-0.018327824 Hartree
23	C2 Ryd(3p)	0.003862592	0.884052610 Hartree
24	C2 Val(2p)	1.008478809	-0.083044738 Hartree
25	C2 Ryd(3p)	0.001992335	0.629253917 Hartree
26	C2 Ryd(3d)	0.000897216	2.393774661 Hartree
27	C2 Ryd(3d)	0.000534598	1.899581295 Hartree
28	C2 Ryd(3d)	0.000417816	1.905963373 Hartree
29	C2 Ryd(3d)	0.000650689	2.394724446 Hartree
30	C2 Ryd(3d)	0.000419940	2.241762984 Hartree
31	C3 Cor(1S)	1.998960703	-10.018176915 Hartree
32	C3 Val(2S)	0.965239302	-0.153906838 Hartree
33	C3 Ryd(3S)	0.001173495	1.040914881 Hartree
34	C3 Ryd(4S)	0.000040666	4.120765910 Hartree
35	C3 Val(2p)	1.175568508	-0.027359030 Hartree
36	C3 Ryd(3p)	0.003158179	0.777889551 Hartree
37	C3 Val(2p)	1.057272444	-0.018327824 Hartree
38	C3 Ryd(3p)	0.003862592	0.884052610 Hartree
39	C3 Val(2p)	1.008478809	-0.083044738 Hartree
40	C3 Ryd(3p)	0.001992335	0.629253917 Hartree
41	C3 Ryd(3d)	0.000897216	2.393774661 Hartree
42	C3 Ryd(3d)	0.000534598	1.899581295 Hartree
43	C3 Ryd(3d)	0.000417816	1.905963373 Hartree
44	C3 Ryd(3d)	0.000650689	2.394724446 Hartree
45	C3 Ryd(3d)	0.000419940	2.241762984 Hartree
46	C4 Cor(1S)	1.999436606	-10.039978575 Hartree
47	C4 Val(2S)	1.104493440	-0.242836656 Hartree
48	C4 Ryd(3S)	0.000233178	1.271729905 Hartree
49	C4 Ryd(4S)	0.000011204	4.224316829 Hartree
50	C4 Val(2p)	1.248827639	-0.072700936 Hartree
51	C4 Ryd(3p)	0.002771078	0.689207048 Hartree
52	C4 Val(2p)	1.097016136	-0.063039994 Hartree
53	C4 Ryd(3p)	0.000942790	0.544678842 Hartree
54	C4 Val(2p)	1.244708185	-0.071029225 Hartree
55	C4 Ryd(3p)	0.000307427	0.633656808 Hartree
56	C4 Ryd(3d)	0.000540644	1.990876807 Hartree
57	C4 Ryd(3d)	0.000684273	2.056305138 Hartree
58	C4 Ryd(3d)	0.000692408	1.916699425 Hartree
59	C4 Ryd(3d)	0.000783769	2.236159917 Hartree
60	C4 Ryd(3d)	0.000676180	2.145735872 Hartree
61	H5 Val(1S)	0.761801411	0.096147662 Hartree
62	H5 Ryd(2S)	0.000913601	0.653580815 Hartree
63	H6 Val(1S)	0.767067159	0.096802022 Hartree
64	H6 Ryd(2S)	0.000822353	0.648193813 Hartree
65	H7 Val(1S)	0.761801411	0.096147662 Hartree
66	H7 Ryd(2S)	0.000913601	0.653580815 Hartree
67	H8 Val(1S)	0.784709329	0.104729425 Hartree
68	H8 Ryd(2S)	0.001178886	0.602295569 Hartree
69	H9 Val(1S)	0.784709329	0.104729425 Hartree
70	H9 Ryd(2S)	0.001178886	0.602295569 Hartree
71	H10 Val(1S)	0.761801411	0.096147662 Hartree
72	H10 Ryd(2S)	0.000913601	0.653580815 Hartree
73	H11 Val(1S)	0.761801411	0.096147662 Hartree
74	H11 Ryd(2S)	0.000913601	0.653580815 Hartree
75	H12 Val(1S)	0.767067159	0.096802022 Hartree
76	H12 Ryd(2S)	0.000822353	0.648193813 Hartree

Natural Hybrid Orbitals

Display Range		- / 76
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(27.33%)p2.66(72.63%)d0.00(0.04%)	1.009170979	-0.079974396 Hartree
2	BD(1)C2(C1) 2s(31.51%)p2.17(68.45%)d0.00(0.04%)	0.987509276	-0.071251616 Hartree
3	BD(1)C1(H10) 1s(24.38%)p3.10(75.56%)d0.00(0.06%)	1.230162207	-0.118627082 Hartree
4	BD(1)H10(C1) 10s(100.00%)	0.761800873	0.096640548 Hartree
5	BD(1)C1(H11) 1s(24.38%)p3.10(75.56%)d0.00(0.06%)	1.230162207	-0.118627082 Hartree
6	BD(1)H11(C1) 11s(100.00%)	0.761800873	0.096640548 Hartree
7	BD(1)C1(H12) 1s(23.89%)p3.18(76.04%)d0.00(0.06%)	1.229109337	-0.115937159 Hartree
8	BD(1)H12(C1) 12s(100.00%)	0.767067159	0.096793743 Hartree
9	BD(1)C2(C3) 2s(38.77%)p1.58(61.20%)d0.00(0.04%)	1.000356038	0.002185319 Hartree
10	BD(1)C3(C2) 3s(38.77%)p1.58(61.20%)d0.00(0.04%)	1.000356038	0.002185319 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.009631583	-0.084693840 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.009631583	-0.084693840 Hartree
13	BD(1)C2(H9) 2s(29.74%)p2.36(70.20%)d0.00(0.06%)	1.213610258	-0.109783994 Hartree
14	BD(1)H9(C2) 9s(100.00%)	0.784704009	0.106166770 Hartree
15	BD(1)C3(C4) 3s(31.51%)p2.17(68.45%)d0.00(0.04%)	0.987509276	-0.071251616 Hartree
16	BD(1)C4(C3) 4s(27.33%)p2.66(72.63%)d0.00(0.04%)	1.009170979	-0.079974396 Hartree
17	BD(1)C3(H8) 3s(29.74%)p2.36(70.20%)d0.00(0.06%)	1.213610258	-0.109783994 Hartree
18	BD(1)H8(C3) 8s(100.00%)	0.784704009	0.106166770 Hartree
19	BD(1)C4(H5) 4s(24.38%)p3.10(75.56%)d0.00(0.06%)	1.230162207	-0.118627082 Hartree
20	BD(1)H5(C4) 5s(100.00%)	0.761800873	0.096640548 Hartree
21	BD(1)C4(H6) 4s(23.89%)p3.18(76.04%)d0.00(0.06%)	1.229109337	-0.115937159 Hartree
22	BD(1)H6(C4) 6s(100.00%)	0.767067159	0.096793743 Hartree
23	BD(1)C4(H7) 4s(24.38%)p3.10(75.56%)d0.00(0.06%)	1.230162207	-0.118627082 Hartree
24	BD(1)H7(C4) 7s(100.00%)	0.761800873	0.096640548 Hartree
25	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999437038	-10.039790914 Hartree
26	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998968053	-10.018548143 Hartree
27	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998968053	-10.018548143 Hartree
28	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999437038	-10.039790914 Hartree
29	RY*(1)C1 s(1.11%)p81.27(90.47%)d7.56(8.42%)	0.002833834	0.824518536 Hartree
30	RY*(2)C1 s(0.00%)p1.00(38.95%)d1.57(61.05%)	0.000751325	1.458874755 Hartree
31	RY*(3)C1 s(18.27%)p4.43(81.00%)d0.04(0.74%)	0.000442397	0.709875422 Hartree
32	RY*(4)C1 s(75.06%)p0.14(10.60%)d0.19(14.34%)	0.000025729	1.949239401 Hartree
33	RY*(5)C1 s(9.98%)p0.28(2.76%)d8.74(87.26%)	0.000022544	2.389316342 Hartree
34	RY*(6)C1 s(1.32%)p6.73(8.88%)d68.05(89.80%)	0.000001994	1.876335348 Hartree
35	RY*(7)C1 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.000000000	2.020624096 Hartree
36	RY*(8)C1 s(80.65%)p0.06(4.64%)d0.18(14.71%)	0.000001694	3.370000513 Hartree
37	RY*(9)C1 s(0.00%)p1.00(60.91%)d0.64(39.09%)	0.000002374	1.122618128 Hartree
38	RY*(10)C1 s(13.62%)p0.13(1.78%)d6.21(84.60%)	0.000001295	1.971335296 Hartree
39	RY*(1)C2 s(5.73%)p15.00(85.93%)d1.46(8.35%)	0.004328902	1.154178963 Hartree
40	RY*(2)C2 s(4.55%)p20.37(92.72%)d0.60(2.73%)	0.001965196	0.722618466 Hartree
41	RY*(3)C2 s(0.00%)p1.00(83.43%)d0.20(16.57%)	0.001760031	0.832749908 Hartree
42	RY*(4)C2 s(59.89%)p0.13(7.79%)d0.54(32.32%)	0.000357614	1.484801104 Hartree
43	RY*(5)C2 s(40.08%)p0.12(4.99%)d1.37(54.94%)	0.000096811	1.997202673 Hartree
44	RY*(6)C2 s(31.29%)p0.13(4.13%)d2.06(64.58%)	0.000042406	2.904462371 Hartree
45	RY*(7)C2 s(0.00%)p1.00(16.54%)d5.05(83.46%)	0.000031944	1.725986584 Hartree
46	RY*(8)C2 s(55.12%)p0.08(4.26%)d0.74(40.63%)	0.000002866	3.279847220 Hartree
47	RY*(9)C2 s(0.00%)p1.00(0.11%)d99.99(99.89%)	0.000000000	1.877711195 Hartree
48	RY*(10)C2 s(3.32%)p0.10(0.34%)d28.97(96.33%)	0.000006315	2.290402075 Hartree
49	RY*(1)C3 s(5.73%)p15.00(85.93%)d1.46(8.35%)	0.004328902	1.154178963 Hartree
50	RY*(2)C3 s(4.55%)p20.37(92.72%)d0.60(2.73%)	0.001965196	0.722618466 Hartree
51	RY*(3)C3 s(0.00%)p1.00(83.43%)d0.20(16.57%)	0.001760031	0.832749908 Hartree
52	RY*(4)C3 s(59.89%)p0.13(7.79%)d0.54(32.32%)	0.000357614	1.484801104 Hartree
53	RY*(5)C3 s(40.08%)p0.12(4.99%)d1.37(54.94%)	0.000096811	1.997202674 Hartree
54	RY*(6)C3 s(31.29%)p0.13(4.13%)d2.06(64.58%)	0.000042406	2.904462370 Hartree
55	RY*(7)C3 s(0.00%)p1.00(16.54%)d5.05(83.46%)	0.000031944	1.725986584 Hartree
56	RY*(8)C3 s(55.12%)p0.08(4.26%)d0.74(40.63%)	0.000002866	3.279847220 Hartree
57	RY*(9)C3 s(0.00%)p1.00(0.11%)d99.99(99.89%)	0.000000000	1.877711195 Hartree
58	RY*(10)C3 s(3.32%)p0.10(0.34%)d28.97(96.33%)	0.000006315	2.290402075 Hartree
59	RY*(1)C4 s(1.11%)p81.27(90.47%)d7.56(8.42%)	0.002833834	0.824518536 Hartree
60	RY*(2)C4 s(0.00%)p1.00(38.95%)d1.57(61.05%)	0.000751325	1.458874755 Hartree
61	RY*(3)C4 s(18.27%)p4.43(81.00%)d0.04(0.74%)	0.000442397	0.709875422 Hartree
62	RY*(4)C4 s(75.06%)p0.14(10.60%)d0.19(14.34%)	0.000025729	1.949239398 Hartree
63	RY*(5)C4 s(9.98%)p0.28(2.76%)d8.74(87.26%)	0.000022544	2.389316341 Hartree
64	RY*(6)C4 s(1.32%)p6.73(8.88%)d68.05(89.80%)	0.000001994	1.876335348 Hartree
65	RY*(7)C4 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.000000000	2.020624096 Hartree
66	RY*(8)C4 s(80.65%)p0.06(4.64%)d0.18(14.71%)	0.000001694	3.370000517 Hartree
67	RY*(9)C4 s(0.00%)p1.00(60.91%)d0.64(39.09%)	0.000002374	1.122618128 Hartree
68	RY*(10)C4 s(13.62%)p0.13(1.78%)d6.21(84.60%)	0.000001295	1.971335296 Hartree
69	RY*(1)H5 s(100.00%)	0.000914138	0.653087929 Hartree
70	RY*(1)H6 s(100.00%)	0.000822353	0.648202092 Hartree
71	RY*(1)H7 s(100.00%)	0.000914138	0.653087929 Hartree
72	RY*(1)H8 s(100.00%)	0.001184206	0.600858225 Hartree
73	RY*(1)H9 s(100.00%)	0.001184206	0.600858225 Hartree
74	RY*(1)H10 s(100.00%)	0.000914138	0.653087929 Hartree
75	RY*(1)H11 s(100.00%)	0.000914138	0.653087929 Hartree
76	RY*(1)H12 s(100.00%)	0.000822353	0.648202092 Hartree

Natural Bond Orbitals

Display Range		- / 76
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	3824, 3825	1.985705365	-0.593090451 Hartree
2	BD(1)C1-H10	3826, 3827	1.984203120	-0.489552524 Hartree
3	BD(1)C1-H11	3828, 3829	1.984203120	-0.489552524 Hartree
4	BD(1)C1-H12	3830, 3831	1.992559339	-0.488347352 Hartree
5	BD(1)C2-C3	3832, 3833	1.985793812	-0.728093105 Hartree
6	BD(2)C2-C3	3834, 3835	1.975795722	-0.252543450 Hartree
7	BD(1)C2-H9	3836, 3837	1.980558721	-0.505554595 Hartree
8	BD(1)C3-C4	3838, 3839	1.985705365	-0.593090451 Hartree
9	BD(1)C3-H8	3840, 3841	1.980558721	-0.505554596 Hartree
10	BD(1)C4-H5	3842, 3843	1.984203120	-0.489552524 Hartree
11	BD(1)C4-H6	3844, 3845	1.992559339	-0.488347352 Hartree
12	BD(1)C4-H7	3846, 3847	1.984203120	-0.489552524 Hartree
13	CR(1)C1	3848	1.999437038	-10.039790914 Hartree
14	CR(1)C2	3849	1.998968053	-10.018548143 Hartree
15	CR(1)C3	3850	1.998968053	-10.018548143 Hartree
16	CR(1)C4	3851	1.999437038	-10.039790914 Hartree
17	RY*(1)C1	3852	0.002833834	0.824518536 Hartree
18	RY*(2)C1	3853	0.000751325	1.458874755 Hartree
19	RY*(3)C1	3854	0.000442397	0.709875422 Hartree
20	RY*(4)C1	3855	0.000025729	1.949239401 Hartree
21	RY*(5)C1	3856	0.000022544	2.389316342 Hartree
22	RY*(6)C1	3857	0.000001994	1.876335348 Hartree
23	RY*(7)C1	3858	0.000000000	2.020624096 Hartree
24	RY*(8)C1	3859	0.000001694	3.370000513 Hartree
25	RY*(9)C1	3860	0.000002374	1.122618128 Hartree
26	RY*(10)C1	3861	0.000001295	1.971335296 Hartree
27	RY*(1)C2	3862	0.004328902	1.154178963 Hartree
28	RY*(2)C2	3863	0.001965196	0.722618466 Hartree
29	RY*(3)C2	3864	0.001760031	0.832749908 Hartree
30	RY*(4)C2	3865	0.000357614	1.484801104 Hartree
31	RY*(5)C2	3866	0.000096811	1.997202673 Hartree
32	RY*(6)C2	3867	0.000042406	2.904462371 Hartree
33	RY*(7)C2	3868	0.000031944	1.725986584 Hartree
34	RY*(8)C2	3869	0.000002866	3.279847220 Hartree
35	RY*(9)C2	3870	0.000000000	1.877711195 Hartree
36	RY*(10)C2	3871	0.000006315	2.290402075 Hartree
37	RY*(1)C3	3872	0.004328902	1.154178963 Hartree
38	RY*(2)C3	3873	0.001965196	0.722618466 Hartree
39	RY*(3)C3	3874	0.001760031	0.832749908 Hartree
40	RY*(4)C3	3875	0.000357614	1.484801104 Hartree
41	RY*(5)C3	3876	0.000096811	1.997202674 Hartree
42	RY*(6)C3	3877	0.000042406	2.904462370 Hartree
43	RY*(7)C3	3878	0.000031944	1.725986584 Hartree
44	RY*(8)C3	3879	0.000002866	3.279847220 Hartree
45	RY*(9)C3	3880	0.000000000	1.877711195 Hartree
46	RY*(10)C3	3881	0.000006315	2.290402075 Hartree
47	RY*(1)C4	3882	0.002833834	0.824518536 Hartree
48	RY*(2)C4	3883	0.000751325	1.458874755 Hartree
49	RY*(3)C4	3884	0.000442397	0.709875422 Hartree
50	RY*(4)C4	3885	0.000025729	1.949239398 Hartree
51	RY*(5)C4	3886	0.000022544	2.389316341 Hartree
52	RY*(6)C4	3887	0.000001994	1.876335348 Hartree
53	RY*(7)C4	3888	0.000000000	2.020624096 Hartree
54	RY*(8)C4	3889	0.000001694	3.370000517 Hartree
55	RY*(9)C4	3890	0.000002374	1.122618128 Hartree
56	RY*(10)C4	3891	0.000001295	1.971335296 Hartree
57	RY*(1)H5	3892	0.000914138	0.653087929 Hartree
58	RY*(1)H6	3893	0.000822353	0.648202092 Hartree
59	RY*(1)H7	3894	0.000914138	0.653087929 Hartree
60	RY*(1)H8	3895	0.001184206	0.600858225 Hartree
61	RY*(1)H9	3896	0.001184206	0.600858225 Hartree
62	RY*(1)H10	3897	0.000914138	0.653087929 Hartree
63	RY*(1)H11	3898	0.000914138	0.653087929 Hartree
64	RY*(1)H12	3899	0.000822353	0.648202092 Hartree
65	BD*(1)C1-C2		0.010974889	0.441864439 Hartree
66	BD*(1)C1-H10		0.007759961	0.467565989 Hartree
67	BD*(1)C1-H11		0.007759961	0.467565989 Hartree
68	BD*(1)C1-H12		0.003617156	0.469203936 Hartree
69	BD*(1)C2-C3		0.014918262	0.732463743 Hartree
70	BD*(2)C2-C3		0.043467443	0.083155769 Hartree
71	BD*(1)C2-H9		0.017755546	0.501937371 Hartree
72	BD*(1)C3-C4		0.010974889	0.441864439 Hartree
73	BD*(1)C3-H8		0.017755546	0.501937371 Hartree
74	BD*(1)C4-H5		0.007759961	0.467565989 Hartree
75	BD*(1)C4-H6		0.003617156	0.469203936 Hartree
76	BD*(1)C4-H7		0.007759961	0.467565989 Hartree

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

WebMO Job Summary

609280: methylpropene, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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