All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-389.581963
Energy at 298.15K	-389.605137
HF Energy	-389.581963
Nuclear repulsion energy	512.271596

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3PW91/STO-3G

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	Ag	3503	3100	0.00
2	Ag	3365	2978	0.00
3	Ag	3360	2973	0.00
4	Ag	3354	2968	0.00
5	Ag	3350	2965	0.00
6	Ag	3331	2948	0.00
7	Ag	1704	1508	0.00
8	Ag	1696	1501	0.00
9	Ag	1682	1488	0.00
10	Ag	1672	1479	0.00
11	Ag	1670	1478	0.00
12	Ag	1582	1400	0.00
13	Ag	1569	1389	0.00
14	Ag	1548	1370	0.00
15	Ag	1482	1312	0.00
16	Ag	1391	1231	0.00
17	Ag	1247	1104	0.00
18	Ag	1167	1033	0.00
19	Ag	1166	1032	0.00
20	Ag	1136	1005	0.00
21	Ag	1116	987	0.00
22	Ag	982	869	0.00
23	Ag	518	458	0.00
24	Ag	372	329	0.00
25	Ag	230	204	0.00
26	Ag	140	124	0.00
27	Au	3505	3102	7.36
28	Au	3482	3081	22.11
29	Au	3474	3074	1.49
30	Au	3463	3064	0.18
31	Au	3454	3057	0.03
32	Au	1693	1498	7.66
33	Au	1447	1281	0.01
34	Au	1442	1277	0.08
35	Au	1410	1248	0.03
36	Au	1342	1188	0.36
37	Au	1150	1018	0.28
38	Au	1012	896	1.09
39	Au	873	773	1.64
40	Au	794	703	3.01
41	Au	777	687	18.52
42	Au	240	213	0.00
43	Au	153	135	0.00
44	Au	124	109	0.00
45	Au	54	48	0.00
46	Au	30	27	0.00
47	Bg	3505	3102	0.00
48	Bg	3478	3078	0.00
49	Bg	3468	3069	0.00
50	Bg	3458	3060	0.00
51	Bg	3452	3055	0.00
52	Bg	1693	1498	0.00
53	Bg	1448	1281	0.00
54	Bg	1441	1275	0.00
55	Bg	1432	1268	0.00
56	Bg	1379	1220	0.00
57	Bg	1317	1166	0.00
58	Bg	1086	962	0.00
59	Bg	938	831	0.00
60	Bg	823	729	0.00
61	Bg	781	691	0.00
62	Bg	240	212	0.00
63	Bg	159	140	0.00
64	Bg	108	96	0.00
65	Bg	74	66	0.00
66	Bu	3503	3100	4.06
67	Bu	3366	2979	34.56
68	Bu	3363	2976	1.22
69	Bu	3357	2971	0.12
70	Bu	3352	2966	0.03
71	Bu	3331	2948	5.88
72	Bu	1705	1509	7.63
73	Bu	1701	1505	0.22
74	Bu	1689	1495	0.18
75	Bu	1676	1483	0.28
76	Bu	1670	1478	0.41
77	Bu	1582	1400	0.80
78	Bu	1563	1383	0.44
79	Bu	1520	1346	1.76
80	Bu	1437	1272	3.60
81	Bu	1347	1192	12.18
82	Bu	1216	1076	4.75
83	Bu	1169	1034	0.01
84	Bu	1150	1017	0.05
85	Bu	1090	964	0.15
86	Bu	990	876	5.52
87	Bu	490	433	0.11
88	Bu	413	366	0.17
89	Bu	250	221	0.13
90	Bu	59	52	0.02

Unscaled Zero Point Vibrational Energy (zpe) 73757.2 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 65275.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3PW91/STO-3G

A	B	C
0.27636	0.00828	0.00817

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.777	0.000
C2	-0.001	-0.777	0.000
C3	-1.435	1.370	0.000
C4	1.435	-1.370	0.000
C5	-1.435	2.923	0.000
C6	1.435	-2.923	0.000
C7	-2.871	3.516	0.000
C8	2.871	-3.516	0.000
C9	-2.873	5.064	0.000
C10	2.873	-5.064	0.000
H11	0.546	1.140	0.887
H12	0.546	1.140	-0.887
H13	-0.546	-1.140	0.887
H14	-0.546	-1.140	-0.887
H15	-1.979	1.006	-0.887
H16	-1.979	1.006	0.887
H17	1.979	-1.006	-0.887
H18	1.979	-1.006	0.887
H19	-0.891	3.288	0.887
H20	-0.891	3.288	-0.887
H21	0.891	-3.288	0.887
H22	0.891	-3.288	-0.887
H23	-3.415	3.150	-0.887
H24	-3.415	3.150	0.887
H25	3.415	-3.150	-0.887
H26	3.415	-3.150	0.887
H27	-3.902	5.452	0.000
H28	-2.358	5.454	0.890
H29	-2.358	5.454	-0.890
H30	3.902	-5.452	0.000
H31	2.358	-5.454	0.890
H32	2.358	-5.454	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26	H27	H28	H29	H30	H31	H32
C1		1.5536	1.5536	2.5815	2.5826	3.9682	3.9687	5.1635	5.1615	6.5087	1.1028	1.1028	2.1822	2.1822	2.1821	2.1821	2.8068	2.8068	2.8088	2.8088	4.2547	4.2547	4.2527	4.2527	5.2780	5.2780	6.0898	5.3136	5.3136	7.3489	6.7209	6.7209
C2	1.5536		2.5815	1.5536	3.9682	2.5826	5.1635	3.9687	6.5087	5.1615	2.1822	2.1822	1.1028	1.1028	2.8068	2.8068	2.1821	2.1821	4.2547	4.2547	2.8088	2.8088	5.2780	5.2780	4.2527	4.2527	7.3489	6.7209	6.7209	6.0898	5.3136	5.3136
C3	1.5536	2.5815		3.9677	1.5534	5.1641	2.5820	6.5123	3.9642	7.7430	2.1823	2.1823	2.8071	2.8071	1.1028	1.1028	4.2530	4.2530	2.1823	2.1823	5.2815	5.2815	2.8061	2.8061	6.6882	6.6882	4.7691	4.2806	4.2806	8.6610	7.8579	7.8579
C4	2.5815	1.5536	3.9677		5.1641	1.5534	6.5123	2.5820	7.7430	3.9642	2.8071	2.8071	2.1823	2.1823	4.2530	4.2530	1.1028	1.1028	5.2815	5.2815	2.1823	2.1823	6.6882	6.6882	2.8061	2.8061	8.6610	7.8579	7.8579	4.7691	4.2806	4.2806
C5	2.5826	3.9682	1.5534	5.1641		6.5131	1.5537	7.7461	2.5789	9.0751	2.8087	2.8087	4.2535	4.2535	2.1818	2.1818	5.2804	5.2804	1.1028	1.1028	6.6917	6.6917	2.1813	2.1813	7.8222	7.8222	3.5323	2.8370	2.8370	9.9307	9.2390	9.2390
C6	3.9682	2.5826	5.1641	1.5534	6.5131		7.7461	1.5537	9.0751	2.5789	4.2535	4.2535	2.8087	2.8087	5.2804	5.2804	2.1818	2.1818	6.6917	6.6917	1.1028	1.1028	7.8222	7.8222	2.1813	2.1813	9.9307	9.2390	9.2390	3.5323	2.8370	2.8370
C7	3.9687	5.1635	2.5820	6.5123	1.5537	7.7461		9.0781	1.5487	10.3250	4.2549	4.2549	5.2795	5.2795	2.8073	2.8073	6.6902	6.6902	2.1819	2.1819	7.8250	7.8250	1.1028	1.1028	9.2046	9.2046	2.1931	2.1937	2.1937	11.2375	10.4207	10.4207
C8	5.1635	3.9687	6.5123	2.5820	7.7461	1.5537	9.0781		10.3250	1.5487	5.2795	5.2795	4.2549	4.2549	6.6902	6.6902	2.8073	2.8073	7.8250	7.8250	2.1819	2.1819	9.2046	9.2046	1.1028	1.1028	11.2375	10.4207	10.4207	2.1931	2.1937	2.1937
C9	5.1615	6.5087	3.9642	7.7430	2.5789	9.0751	1.5487	10.3250		11.6445	5.2791	5.2791	6.6858	6.6858	4.2492	4.2492	7.8215	7.8215	2.8052	2.8052	9.2040	9.2040	2.1786	2.1786	10.3820	10.3820	1.0996	1.0995	1.0995	12.5089	11.7808	11.7808
C10	6.5087	5.1615	7.7430	3.9642	9.0751	2.5789	10.3250	1.5487	11.6445		6.6858	6.6858	5.2791	5.2791	7.8215	7.8215	4.2492	4.2492	9.2040	9.2040	2.8052	2.8052	10.3820	10.3820	2.1786	2.1786	12.5089	11.7808	11.7808	1.0996	1.0995	1.0995
H11	1.1028	2.1822	2.1823	2.8071	2.8087	4.2535	4.2549	5.2795	5.2791	6.6858		1.7744	2.5286	3.0891	3.0891	2.5287	3.1320	2.5810	2.5839	3.1345	4.4421	4.7833	4.7823	4.4411	5.4574	5.1610	6.2573	5.2000	5.4954	7.4500	6.8389	7.0661
H12	1.1028	2.1822	2.1823	2.8071	2.8087	4.2535	4.2549	5.2795	5.2791	6.6858	1.7744		3.0891	2.5286	2.5287	3.0891	2.5810	3.1320	3.1345	2.5839	4.7833	4.4421	4.4411	4.7823	5.1610	5.4574	6.2573	5.4954	5.2000	7.4500	7.0661	6.8389
H13	2.1822	1.1028	2.8071	2.1823	4.2535	2.8087	5.2795	4.2549	6.6858	5.2791	2.5286	3.0891		1.7744	3.1320	2.5810	3.0891	2.5287	4.4421	4.7833	2.5839	3.1345	5.4574	5.1610	4.7823	4.4411	7.4500	6.8389	7.0661	6.2573	5.2000	5.4954
H14	2.1822	1.1028	2.8071	2.1823	4.2535	2.8087	5.2795	4.2549	6.6858	5.2791	3.0891	2.5286	1.7744		2.5810	3.1320	2.5287	3.0891	4.7833	4.4421	3.1345	2.5839	5.1610	5.4574	4.4411	4.7823	7.4500	7.0661	6.8389	6.2573	5.4954	5.2000
H15	2.1821	2.8068	1.1028	4.2530	2.1818	5.2804	2.8073	6.6902	4.2492	7.8215	3.0891	2.5287	3.1320	2.5810		1.7742	4.4405	4.7818	3.0890	2.5287	5.4612	5.1649	2.5800	3.1311	6.8092	7.0365	4.9240	4.8049	4.4641	8.7791	7.9814	7.7810
H16	2.1821	2.8068	1.1028	4.2530	2.1818	5.2804	2.8073	6.6902	4.2492	7.8215	2.5287	3.0891	2.5810	3.1320	1.7742		4.7818	4.4405	2.5287	3.0890	5.1649	5.4612	3.1311	2.5800	7.0365	6.8092	4.9240	4.4641	4.8049	8.7791	7.7810	7.9814
H17	2.8068	2.1821	4.2530	1.1028	5.2804	2.1818	6.6902	2.8073	7.8215	4.2492	3.1320	2.5810	3.0891	2.5287	4.4405	4.7818		1.7742	5.4612	5.1649	3.0890	2.5287	6.8092	7.0365	2.5800	3.1311	8.7791	7.9814	7.7810	4.9240	4.8049	4.4641
H18	2.8068	2.1821	4.2530	1.1028	5.2804	2.1818	6.6902	2.8073	7.8215	4.2492	2.5810	3.1320	2.5287	3.0891	4.7818	4.4405	1.7742		5.1649	5.4612	2.5287	3.0890	7.0365	6.8092	3.1311	2.5800	8.7791	7.7810	7.9814	4.9240	4.4641	4.8049
H19	2.8088	4.2547	2.1823	5.2815	1.1028	6.6917	2.1819	7.8250	2.8052	9.2040	2.5839	3.1345	4.4421	4.7833	3.0890	2.5287	5.4612	5.1649		1.7743	6.8135	7.0407	3.0883	2.5278	7.9455	7.7449	3.8122	2.6161	3.1628	10.0069	9.3263	9.4942
H20	2.8088	4.2547	2.1823	5.2815	1.1028	6.6917	2.1819	7.8250	2.8052	9.2040	3.1345	2.5839	4.7833	4.4421	2.5287	3.0890	5.1649	5.4612	1.7743		7.0407	6.8135	2.5278	3.0883	7.7449	7.9455	3.8122	3.1628	2.6161	10.0069	9.4942	9.3263
H21	4.2547	2.8088	5.2815	2.1823	6.6917	1.1028	7.8250	2.1819	9.2040	2.8052	4.4421	4.7833	2.5839	3.1345	5.4612	5.1649	3.0890	2.5287	6.8135	7.0407		1.7743	7.9455	7.7449	3.0883	2.5278	10.0069	9.3263	9.4942	3.8122	2.6161	3.1628
H22	4.2547	2.8088	5.2815	2.1823	6.6917	1.1028	7.8250	2.1819	9.2040	2.8052	4.7833	4.4421	3.1345	2.5839	5.1649	5.4612	2.5287	3.0890	7.0407	6.8135	1.7743		7.7449	7.9455	2.5278	3.0883	10.0069	9.4942	9.3263	3.8122	3.1628	2.6161
H23	4.2527	5.2780	2.8061	6.6882	2.1813	7.8222	1.1028	9.2046	2.1786	10.3820	4.7823	4.4411	5.4574	5.1610	2.5800	3.1311	6.8092	7.0365	3.0883	2.5278	7.9455	7.7449		1.7740	9.2910	9.4589	2.5144	3.0958	2.5348	11.3269	10.5123	10.3610
H24	4.2527	5.2780	2.8061	6.6882	2.1813	7.8222	1.1028	9.2046	2.1786	10.3820	4.4411	4.7823	5.1610	5.4574	3.1311	2.5800	7.0365	6.8092	2.5278	3.0883	7.7449	7.9455	1.7740		9.4589	9.2910	2.5144	2.5348	3.0958	11.3269	10.3610	10.5123
H25	5.2780	4.2527	6.6882	2.8061	7.8222	2.1813	9.2046	1.1028	10.3820	2.1786	5.4574	5.1610	4.7823	4.4411	6.8092	7.0365	2.5800	3.1311	7.9455	7.7449	3.0883	2.5278	9.2910	9.4589		1.7740	11.3269	10.5123	10.3610	2.5144	3.0958	2.5348
H26	5.2780	4.2527	6.6882	2.8061	7.8222	2.1813	9.2046	1.1028	10.3820	2.1786	5.1610	5.4574	4.4411	4.7823	7.0365	6.8092	3.1311	2.5800	7.7449	7.9455	2.5278	3.0883	9.4589	9.2910	1.7740		11.3269	10.3610	10.5123	2.5144	2.5348	3.0958
H27	6.0898	7.3489	4.7691	8.6610	3.5323	9.9307	2.1931	11.2375	1.0996	12.5089	6.2573	6.2573	7.4500	7.4500	4.9240	4.9240	8.7791	8.7791	3.8122	3.8122	10.0069	10.0069	2.5144	2.5144	11.3269	11.3269		1.7818	1.7818	13.4079	12.6059	12.6059
H28	5.3136	6.7209	4.2806	7.8579	2.8370	9.2390	2.1937	10.4207	1.0995	11.7808	5.2000	5.4954	6.8389	7.0661	4.8049	4.4641	7.9814	7.7810	2.6161	3.1628	9.3263	9.4942	3.0958	2.5348	10.5123	10.3610	1.7818		1.7806	12.6059	11.8838	12.0165
H29	5.3136	6.7209	4.2806	7.8579	2.8370	9.2390	2.1937	10.4207	1.0995	11.7808	5.4954	5.2000	7.0661	6.8389	4.4641	4.8049	7.7810	7.9814	3.1628	2.6161	9.4942	9.3263	2.5348	3.0958	10.3610	10.5123	1.7818	1.7806		12.6059	12.0165	11.8838
H30	7.3489	6.0898	8.6610	4.7691	9.9307	3.5323	11.2375	2.1931	12.5089	1.0996	7.4500	7.4500	6.2573	6.2573	8.7791	8.7791	4.9240	4.9240	10.0069	10.0069	3.8122	3.8122	11.3269	11.3269	2.5144	2.5144	13.4079	12.6059	12.6059		1.7818	1.7818
H31	6.7209	5.3136	7.8579	4.2806	9.2390	2.8370	10.4207	2.1937	11.7808	1.0995	6.8389	7.0661	5.2000	5.4954	7.9814	7.7810	4.8049	4.4641	9.3263	9.4942	2.6161	3.1628	10.5123	10.3610	3.0958	2.5348	12.6059	11.8838	12.0165	1.7818		1.7806
H32	6.7209	5.3136	7.8579	4.2806	9.2390	2.8370	10.4207	2.1937	11.7808	1.0995	7.0661	6.8389	5.4954	5.2000	7.7810	7.9814	4.4641	4.8049	9.4942	9.3263	3.1628	2.6161	10.3610	10.5123	2.5348	3.0958	12.6059	12.0165	11.8838	1.7818	1.7806

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.371		C1	C2	H13	109.295
C1	C2	H14	109.295		C1	C3	C5	112.451
C1	C3	H15	109.286		C1	C3	H16	109.286
C2	C1	C3	112.371		C2	C1	H11	109.295
C2	C1	H12	109.295		C2	C4	C6	112.451
C2	C4	H17	109.286		C2	C4	H18	109.286
C3	C1	H11	109.307		C3	C1	H12	109.307
C3	C5	C7	112.407		C3	C5	H19	109.318
C3	C5	H20	109.318		C4	C2	H13	109.307
C4	C2	H14	109.307		C4	C6	C8	112.407
C4	C6	H21	109.318		C4	C6	H22	109.318
C5	C3	H15	109.282		C5	C3	H16	109.282
C5	C7	C9	112.460		C5	C7	H23	109.221
C5	C7	H24	109.221		C6	C4	H17	109.282
C6	C4	H18	109.282		C6	C8	C10	112.460
C6	C8	H25	109.221		C6	C8	H26	109.221
C7	C5	H19	109.270		C7	C5	H20	109.270
C7	C9	H27	110.672		C7	C9	H28	110.725
C7	C9	H29	110.725		C8	C6	H21	109.270
C8	C6	H22	109.270		C8	C10	H30	110.672
C8	C10	H31	110.725		C8	C10	H32	110.725
C9	C7	H23	109.351		C9	C7	H24	109.351
C10	C8	H25	109.351		C10	C8	H26	109.351
H11	C1	H12	107.126		H13	C2	H14	107.126
H15	C3	H16	107.111		H17	C4	H18	107.111
H19	C5	H20	107.116		H21	C6	H22	107.116
H23	C7	H24	107.091		H25	C8	H26	107.091
H27	C9	H28	108.240		H27	C9	H29	108.240
H28	C9	H29	108.143		H30	C10	H31	108.240
H30	C10	H32	108.240		H31	C10	H32	108.143

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.138
2	C	-0.138
3	C	-0.138
4	C	-0.138
5	C	-0.138
6	C	-0.138
7	C	-0.136
8	C	-0.136
9	C	-0.230
10	C	-0.230
11	H	0.069
12	H	0.069
13	H	0.069
14	H	0.069
15	H	0.069
16	H	0.069
17	H	0.069
18	H	0.069
19	H	0.069
20	H	0.069
21	H	0.069
22	H	0.069
23	H	0.071
24	H	0.071
25	H	0.071
26	H	0.071
27	H	0.075
28	H	0.074
29	H	0.074
30	H	0.075
31	H	0.074
32	H	0.074

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -63.367 0.397 0.000 y 0.397 -64.280 0.000 z 0.000 0.000 -62.284

Traceless   x y z x -0.085 0.397 0.000 y 0.397 -1.455 0.000 z 0.000 0.000 1.540

Polar 3z2-r2 3.079 x2-y2 0.913 xy 0.397 xz 0.000 yz 0.000

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	8.248	-1.353	0.000
y	-1.353	9.506	0.000
z	0.000	0.000	7.337

<r²> (average value of r²) Ų

<r2>	1281.024
(<r2>)1/2	35.791