WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₃H₈
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-119.144248417 Hartree
Dipole Moment	0.0553 Debye
Server	batch (116128)
CPU time	2.3 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	29.4199732	0.98134467412
b	8.3616543	0.27891476509
c	7.4098391	0.24716562750

Partial Charges

Atom	Symbol	Charge
1	C	-0.434717
2	C	-0.241071
3	C	-0.434717
4	H	0.141047
5	H	0.140576
6	H	0.140576
7	H	0.133053
8	H	0.133053
9	H	0.141047
10	H	0.140576
11	H	0.140576

Molecular Orbitals

Display Range		- / 61
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-10.17827 Hartree
2	B2	2	-10.17000 Hartree
3	A1	2	-10.16999 Hartree
4	A1	2	-0.77399 Hartree
5	B2	2	-0.67562 Hartree
6	A1	2	-0.58025 Hartree
7	B1	2	-0.45157 Hartree
8	A1	2	-0.43104 Hartree
9	B2	2	-0.39333 Hartree
10	A2	2	-0.37663 Hartree
11	B2	2	-0.33320 Hartree
12	A1	2	-0.33251 Hartree
13	B1	2	-0.32446 Hartree
14	A1	0	0.09607 Hartree
15	B1	0	0.14801 Hartree
16	B2	0	0.14996 Hartree
17	A1	0	0.15012 Hartree
18	A1	0	0.17044 Hartree
19	B1	0	0.19387 Hartree
20	A2	0	0.19436 Hartree
21	B2	0	0.19684 Hartree
22	A1	0	0.22793 Hartree
23	B2	0	0.26664 Hartree
24	A1	0	0.51166 Hartree
25	B2	0	0.51872 Hartree
26	B1	0	0.54798 Hartree
27	A1	0	0.56036 Hartree
28	A2	0	0.58389 Hartree
29	A1	0	0.66796 Hartree
30	B2	0	0.70231 Hartree
31	B1	0	0.73918 Hartree
32	B2	0	0.78927 Hartree
33	B1	0	0.87374 Hartree
34	A1	0	0.88499 Hartree
35	B2	0	0.89061 Hartree
36	A2	0	0.91311 Hartree
37	A1	0	0.92167 Hartree
38	B1	0	0.95765 Hartree
39	A1	0	0.96923 Hartree
40	B2	0	0.98236 Hartree
41	A1	0	1.03542 Hartree
42	B2	0	1.38612 Hartree
43	A2	0	1.46472 Hartree
44	A1	0	1.48144 Hartree
45	A1	0	1.56428 Hartree
46	B2	0	1.74237 Hartree
47	B1	0	1.90409 Hartree
48	B2	0	1.92501 Hartree
49	A1	0	1.97110 Hartree
50	A2	0	2.03830 Hartree
51	A1	0	2.09328 Hartree
52	B1	0	2.23381 Hartree
53	B2	0	2.25585 Hartree
54	B1	0	2.32800 Hartree
55	A2	0	2.38629 Hartree
56	A1	0	2.41523 Hartree
57	A1	0	2.57158 Hartree
58	B2	0	2.67281 Hartree
59	A1	0	4.13699 Hartree
60	B2	0	4.27837 Hartree
61	A1	0	4.45976 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.67707
2	C	-0.45867
3	C	-0.67707
4	H	0.23115
5	H	0.22376
6	H	0.22376
7	H	0.22773
8	H	0.22773
9	H	0.23115
10	H	0.22376
11	H	0.22376

Natural Atomic Orbitals

Display Range		- / 61
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997215	-10.169972646 Hartree
2	C1 Val(2s)	1.108692655	-0.177525521 Hartree
3	C1 Ryd(3s)	0.000353379	1.249415880 Hartree
4	C1 Ryd(4s)	0.000027488	4.248148318 Hartree
5	C1 Val(2p)	1.235735764	-0.070716601 Hartree
6	C1 Ryd(3p)	0.000972707	0.649019973 Hartree
7	C1 Val(2p)	1.134762796	-0.053744676 Hartree
8	C1 Ryd(3p)	0.001423616	0.627053035 Hartree
9	C1 Val(2p)	1.189674710	-0.061990189 Hartree
10	C1 Ryd(3p)	0.001164548	0.636016058 Hartree
11	C1 Ryd(3d)	0.000088579	1.810182782 Hartree
12	C1 Ryd(3d)	0.001630611	2.184691521 Hartree
13	C1 Ryd(3d)	0.001128231	2.211630840 Hartree
14	C1 Ryd(3d)	0.001322565	2.203759133 Hartree
15	C1 Ryd(3d)	0.000092476	1.796134371 Hartree
16	C2 Cor(1s)	1.999997115	-10.178246156 Hartree
17	C2 Val(2s)	1.046743577	-0.159172636 Hartree
18	C2 Ryd(3s)	0.000647787	1.344703751 Hartree
19	C2 Ryd(4s)	0.000050943	4.335297092 Hartree
20	C2 Val(2p)	1.234046390	-0.067494273 Hartree
21	C2 Ryd(3p)	0.002527838	0.761823165 Hartree
22	C2 Val(2p)	1.028425629	-0.033736138 Hartree
23	C2 Ryd(3p)	0.001091572	0.615202929 Hartree
24	C2 Val(2p)	1.140305823	-0.052756822 Hartree
25	C2 Ryd(3p)	0.000709212	0.620417054 Hartree
26	C2 Ryd(3d)	0.000202551	1.855723346 Hartree
27	C2 Ryd(3d)	0.001774307	2.203814580 Hartree
28	C2 Ryd(3d)	0.000774733	2.265465178 Hartree
29	C2 Ryd(3d)	0.001216547	2.231278143 Hartree
30	C2 Ryd(3d)	0.000160134	1.859062951 Hartree
31	C3 Cor(1s)	1.999997215	-10.169972646 Hartree
32	C3 Val(2s)	1.108692655	-0.177525521 Hartree
33	C3 Ryd(3s)	0.000353379	1.249415880 Hartree
34	C3 Ryd(4s)	0.000027488	4.248148318 Hartree
35	C3 Val(2p)	1.235735764	-0.070716601 Hartree
36	C3 Ryd(3p)	0.000972707	0.649019973 Hartree
37	C3 Val(2p)	1.134762796	-0.053744676 Hartree
38	C3 Ryd(3p)	0.001423616	0.627053035 Hartree
39	C3 Val(2p)	1.189674710	-0.061990189 Hartree
40	C3 Ryd(3p)	0.001164548	0.636016058 Hartree
41	C3 Ryd(3d)	0.000088579	1.810182782 Hartree
42	C3 Ryd(3d)	0.001630611	2.184691521 Hartree
43	C3 Ryd(3d)	0.001128231	2.211630840 Hartree
44	C3 Ryd(3d)	0.001322565	2.203759133 Hartree
45	C3 Ryd(3d)	0.000092476	1.796134371 Hartree
46	H4 Val(1s)	0.768085988	0.108220863 Hartree
47	H4 Ryd(2s)	0.000765390	0.661788764 Hartree
48	H5 Val(1s)	0.775139120	0.103434121 Hartree
49	H5 Ryd(2s)	0.001099399	0.672268977 Hartree
50	H6 Val(1s)	0.775139120	0.103434121 Hartree
51	H6 Ryd(2s)	0.001099399	0.672268977 Hartree
52	H7 Val(1s)	0.770732599	0.109066398 Hartree
53	H7 Ryd(2s)	0.001534565	0.668174620 Hartree
54	H8 Val(1s)	0.770732599	0.109066398 Hartree
55	H8 Ryd(2s)	0.001534565	0.668174620 Hartree
56	H9 Val(1s)	0.768085988	0.108220863 Hartree
57	H9 Ryd(2s)	0.000765390	0.661788764 Hartree
58	H10 Val(1s)	0.775139120	0.103434121 Hartree
59	H10 Ryd(2s)	0.001099399	0.672268977 Hartree
60	H11 Val(1s)	0.775139120	0.103434121 Hartree
61	H11 Ryd(2s)	0.001099399	0.672268977 Hartree

Natural Hybrid Orbitals

Display Range		- / 61
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997215	-10.169972646 Hartree
2	CR(1)C2 s(100.00%)	1.999997115	-10.178246156 Hartree
3	CR(1)C3 s(100.00%)	1.999997215	-10.169972646 Hartree
4	BD(1)C1(C2) 1s(28.84%)p2.47(71.11%)d0.00(0.05%)	0.997470557	-0.050224395 Hartree
5	BD(1)C2(C1) 2s(27.22%)p2.67(72.73%)d0.00(0.05%)	1.002220072	-0.052196045 Hartree
6	BD(1)C1(H9) 1s(23.91%)p3.18(76.00%)d0.00(0.09%)	1.227634126	-0.098267485 Hartree
7	BD(1)H9(C1) 9s(100.00%)	0.768085910	0.108407233 Hartree
8	BD(1)C1(H10) 1s(23.62%)p3.23(76.29%)d0.00(0.09%)	1.224201241	-0.099192761 Hartree
9	BD(1)H10(C1) 10s(100.00%)	0.775137742	0.104211980 Hartree
10	BD(1)C1(H11) 1s(23.62%)p3.23(76.29%)d0.00(0.09%)	1.224201241	-0.099192761 Hartree
11	BD(1)H11(C1) 11s(100.00%)	0.775137742	0.104211980 Hartree
12	BD(1)C2(C3) 2s(27.22%)p2.67(72.73%)d0.00(0.05%)	1.002220072	-0.052196045 Hartree
13	BD(1)C3(C2) 3s(28.84%)p2.47(71.11%)d0.00(0.05%)	0.997470557	-0.050224395 Hartree
14	BD(1)C2(H7) 2s(22.79%)p3.38(77.12%)d0.00(0.09%)	1.224764350	-0.095225430 Hartree
15	BD(1)H7(C2) 7s(100.00%)	0.770728221	0.110468849 Hartree
16	BD(1)C2(H8) 2s(22.79%)p3.38(77.12%)d0.00(0.09%)	1.224764350	-0.095225430 Hartree
17	BD(1)H8(C2) 8s(100.00%)	0.770728221	0.110468849 Hartree
18	BD(1)C3(H4) 3s(23.91%)p3.18(76.00%)d0.00(0.09%)	1.227634126	-0.098267485 Hartree
19	BD(1)H4(C3) 4s(100.00%)	0.768085910	0.108407233 Hartree
20	BD(1)C3(H5) 3s(23.62%)p3.23(76.29%)d0.00(0.09%)	1.224201241	-0.099192761 Hartree
21	BD(1)H5(C3) 5s(100.00%)	0.775137742	0.104211980 Hartree
22	BD(1)C3(H6) 3s(23.62%)p3.23(76.29%)d0.00(0.09%)	1.224201241	-0.099192761 Hartree
23	BD(1)H6(C3) 6s(100.00%)	0.775137742	0.104211980 Hartree
24	RY(1)C1 s(4.08%)p20.76(84.64%)d2.77(11.28%)	0.002095607	0.930014749 Hartree
25	RY(2)C1 s(0.00%)p1.00(77.96%)d0.28(22.04%)	0.001211235	1.012798078 Hartree
26	RY(3)C1 s(81.79%)p0.01(1.05%)d0.21(17.16%)	0.000173039	1.637196635 Hartree
27	RY(4)C1 s(2.17%)p44.14(95.58%)d1.04(2.26%)	0.000073464	0.637284095 Hartree
28	RY(5)C1 s(0.00%)p1.00(3.09%)d31.36(96.91%)	0.000006227	1.814272707 Hartree
29	RY(6)C1 s(13.18%)p0.86(11.40%)d5.72(75.43%)	0.000003317	1.744298048 Hartree
30	RY(7)C1 s(93.93%)p0.02(1.54%)d0.05(4.53%)	0.000000001	3.851466954 Hartree
31	RY(8)C1 s(0.00%)p1.00(19.08%)d4.24(80.92%)	0.000000000	1.811866513 Hartree
32	RY(9)C1 s(0.66%)p3.50(2.33%)d99.99(97.01%)	0.000000063	2.130014630 Hartree
33	RY(10)C1 s(4.21%)p0.87(3.65%)d21.90(92.14%)	0.000000008	2.029739918 Hartree
34	RY(1)C2 s(0.00%)p1.00(85.74%)d0.17(14.26%)	0.002486702	1.060798045 Hartree
35	RY(2)C2 s(13.27%)p4.32(57.32%)d2.22(29.41%)	0.001093972	1.182231723 Hartree
36	RY(3)C2 s(0.00%)p1.00(93.44%)d0.07(6.56%)	0.000688832	0.755440924 Hartree
37	RY(4)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000202551	1.855723346 Hartree
38	RY(5)C2 s(48.15%)p0.11(5.33%)d0.97(46.52%)	0.000127849	2.701367541 Hartree
39	RY(6)C2 s(0.00%)p1.00(6.63%)d14.09(93.37%)	0.000108027	2.117763394 Hartree
40	RY(7)C2 s(0.00%)p1.00(14.38%)d5.95(85.62%)	0.000000000	1.900351864 Hartree
41	RY(8)C2 s(50.41%)p0.64(32.06%)d0.35(17.53%)	0.000000248	1.335187651 Hartree
42	RY(9)C2 s(85.03%)p0.02(1.36%)d0.16(13.61%)	0.000000000	3.252417734 Hartree
43	RY(10)C2 s(3.11%)p1.30(4.05%)d29.86(92.84%)	0.000000019	1.913189049 Hartree
44	RY(1)C3 s(4.08%)p20.76(84.64%)d2.77(11.28%)	0.002095607	0.930014749 Hartree
45	RY(2)C3 s(0.00%)p1.00(77.96%)d0.28(22.04%)	0.001211235	1.012798078 Hartree
46	RY(3)C3 s(81.79%)p0.01(1.05%)d0.21(17.16%)	0.000173039	1.637196635 Hartree
47	RY(4)C3 s(2.17%)p44.14(95.58%)d1.04(2.26%)	0.000073464	0.637284095 Hartree
48	RY(5)C3 s(0.00%)p1.00(3.09%)d31.36(96.91%)	0.000006227	1.814272707 Hartree
49	RY(6)C3 s(13.18%)p0.86(11.40%)d5.72(75.43%)	0.000003317	1.744298049 Hartree
50	RY(7)C3 s(93.93%)p0.02(1.54%)d0.05(4.53%)	0.000000001	3.851466957 Hartree
51	RY(8)C3 s(0.00%)p1.00(19.08%)d4.24(80.92%)	0.000000000	1.811866513 Hartree
52	RY(9)C3 s(0.66%)p3.50(2.33%)d99.99(97.01%)	0.000000063	2.130014633 Hartree
53	RY(10)C3 s(4.21%)p0.87(3.65%)d21.90(92.14%)	0.000000008	2.029739911 Hartree
54	RY(1)H4 s(100.00%)	0.000765468	0.661602395 Hartree
55	RY(1)H5 s(100.00%)	0.001100777	0.671491118 Hartree
56	RY(1)H6 s(100.00%)	0.001100777	0.671491118 Hartree
57	RY(1)H7 s(100.00%)	0.001538944	0.666772169 Hartree
58	RY(1)H8 s(100.00%)	0.001538944	0.666772169 Hartree
59	RY(1)H9 s(100.00%)	0.000765468	0.661602395 Hartree
60	RY(1)H10 s(100.00%)	0.001100777	0.671491118 Hartree
61	RY(1)H11 s(100.00%)	0.001100777	0.671491118 Hartree

Natural Bond Orbitals

Display Range		- / 61
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	2314	1.999997215	-10.169972646 Hartree
2	CR(1)C2	2315	1.999997115	-10.178246156 Hartree
3	CR(1)C3	2316	1.999997215	-10.169972646 Hartree
4	BD(1)C1-C2	2317, 2318	1.991553856	-0.501557407 Hartree
5	BD(1)C1-H9	2319, 2320	1.990561115	-0.454862356 Hartree
6	BD(1)C1-H10	2321, 2322	1.991320145	-0.454288637 Hartree
7	BD(1)C1-H11	2323, 2324	1.991320145	-0.454288637 Hartree
8	BD(1)C2-C3	2325, 2326	1.991553856	-0.501557407 Hartree
9	BD(1)C2-H7	2327, 2328	1.981936881	-0.448387463 Hartree
10	BD(1)C2-H8	2329, 2330	1.981936881	-0.448387463 Hartree
11	BD(1)C3-H4	2331, 2332	1.990561115	-0.454862356 Hartree
12	BD(1)C3-H5	2333, 2334	1.991320145	-0.454288637 Hartree
13	BD(1)C3-H6	2335, 2336	1.991320145	-0.454288637 Hartree
14	BD*(1)C1-C2		0.008136773	0.399136966 Hartree
15	BD*(1)C1-H9		0.005158921	0.465002104 Hartree
16	BD*(1)C1-H10		0.008018838	0.459307856 Hartree
17	BD*(1)C1-H11		0.008018838	0.459307856 Hartree
18	BD*(1)C2-C3		0.008136773	0.399136966 Hartree
19	BD*(1)C2-H7		0.013555690	0.463630882 Hartree
20	BD*(1)C2-H8		0.013555690	0.463630882 Hartree
21	BD*(1)C3-H4		0.005158921	0.465002104 Hartree
22	BD*(1)C3-H5		0.008018838	0.459307856 Hartree
23	BD*(1)C3-H6		0.008018838	0.459307856 Hartree
24	RY(1)C1	2337	0.002095607	0.930014749 Hartree
25	RY(2)C1	2338	0.001211235	1.012798078 Hartree
26	RY(3)C1	2339	0.000173039	1.637196635 Hartree
27	RY(4)C1	2340	0.000073464	0.637284095 Hartree
28	RY(5)C1	2341	0.000006227	1.814272707 Hartree
29	RY(6)C1	2342	0.000003317	1.744298048 Hartree
30	RY(7)C1	2343	0.000000001	3.851466954 Hartree
31	RY(8)C1	2344	0.000000000	1.811866513 Hartree
32	RY(9)C1	2345	0.000000063	2.130014630 Hartree
33	RY(10)C1	2346	0.000000008	2.029739918 Hartree
34	RY(1)C2	2347	0.002486702	1.060798045 Hartree
35	RY(2)C2	2348	0.001093972	1.182231723 Hartree
36	RY(3)C2	2349	0.000688832	0.755440924 Hartree
37	RY(4)C2	2350	0.000202551	1.855723346 Hartree
38	RY(5)C2	2351	0.000127849	2.701367541 Hartree
39	RY(6)C2	2352	0.000108027	2.117763394 Hartree
40	RY(7)C2	2353	0.000000000	1.900351864 Hartree
41	RY(8)C2	2354	0.000000248	1.335187651 Hartree
42	RY(9)C2	2355	0.000000000	3.252417734 Hartree
43	RY(10)C2	2356	0.000000019	1.913189049 Hartree
44	RY(1)C3	2357	0.002095607	0.930014749 Hartree
45	RY(2)C3	2358	0.001211235	1.012798078 Hartree
46	RY(3)C3	2359	0.000173039	1.637196635 Hartree
47	RY(4)C3	2360	0.000073464	0.637284095 Hartree
48	RY(5)C3	2361	0.000006227	1.814272707 Hartree
49	RY(6)C3	2362	0.000003317	1.744298049 Hartree
50	RY(7)C3	2363	0.000000001	3.851466957 Hartree
51	RY(8)C3	2364	0.000000000	1.811866513 Hartree
52	RY(9)C3	2365	0.000000063	2.130014633 Hartree
53	RY(10)C3	2366	0.000000008	2.029739911 Hartree
54	RY(1)H4	2367	0.000765468	0.661602395 Hartree
55	RY(1)H5	2368	0.001100777	0.671491118 Hartree
56	RY(1)H6	2369	0.001100777	0.671491118 Hartree
57	RY(1)H7	2370	0.001538944	0.666772169 Hartree
58	RY(1)H8	2371	0.001538944	0.666772169 Hartree
59	RY(1)H9	2372	0.000765468	0.661602395 Hartree
60	RY(1)H10	2373	0.001100777	0.671491118 Hartree
61	RY(1)H11	2374	0.001100777	0.671491118 Hartree

Quote

THE HURRIEDER I GO, THE BEHINDER I GET.

WebMO Job Summary

114025: C3H8 propane, Natural Bond Orbitals 6.0/NRT - 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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