All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B1B95/TZVP

	hartrees
Energy at 0K	-394.206446
Energy at 298.15K	-394.230111
HF Energy	-394.206446
Nuclear repulsion energy	520.612033

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 B1B95/TZVP

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	3132	2997	0.00
2	Ag	3054	2922	0.00
3	Ag	3047	2916	0.00
4	Ag	3036	2906	0.00
5	Ag	3030	2900	0.00
6	Ag	3029	2899	0.00
7	Ag	1514	1448	0.00
8	Ag	1504	1439	0.00
9	Ag	1493	1429	0.00
10	Ag	1489	1425	0.00
11	Ag	1485	1421	0.00
12	Ag	1415	1354	0.00
13	Ag	1411	1350	0.00
14	Ag	1403	1342	0.00
15	Ag	1349	1291	0.00
16	Ag	1273	1218	0.00
17	Ag	1165	1115	0.00
18	Ag	1096	1049	0.00
19	Ag	1089	1042	0.00
20	Ag	1047	1002	0.00
21	Ag	1038	993	0.00
22	Ag	904	865	0.00
23	Ag	497	475	0.00
24	Ag	349	334	0.00
25	Ag	224	214	0.00
26	Ag	130	124	0.00
27	Au	3126	2991	122.79
28	Au	3098	2964	186.36
29	Au	3085	2952	4.21
30	Au	3067	2935	0.14
31	Au	3053	2922	0.08
32	Au	1501	1437	16.80
33	Au	1338	1280	0.01
34	Au	1332	1275	1.09
35	Au	1295	1239	0.16
36	Au	1226	1173	0.01
37	Au	1054	1008	0.11
38	Au	928	888	0.57
39	Au	801	766	0.76
40	Au	738	707	1.29
41	Au	730	699	7.46
42	Au	247	236	0.00
43	Au	152	145	0.00
44	Au	124	119	0.00
45	Au	56	54	0.01
46	Au	31	29	0.01
47	Bg	3126	2991	0.00
48	Bg	3092	2959	0.00
49	Bg	3076	2944	0.00
50	Bg	3059	2927	0.00
51	Bg	3051	2920	0.00
52	Bg	1501	1437	0.00
53	Bg	1339	1281	0.00
54	Bg	1328	1271	0.00
55	Bg	1321	1264	0.00
56	Bg	1262	1207	0.00
57	Bg	1205	1153	0.00
58	Bg	996	953	0.00
59	Bg	860	823	0.00
60	Bg	759	727	0.00
61	Bg	731	700	0.00
62	Bg	246	236	0.00
63	Bg	159	152	0.00
64	Bg	106	102	0.00
65	Bg	75	71	0.00
66	Bu	3132	2997	79.41
67	Bu	3054	2922	99.04
68	Bu	3048	2917	199.91
69	Bu	3042	2911	21.12
70	Bu	3032	2901	3.79
71	Bu	3029	2898	0.33
72	Bu	1516	1451	20.36
73	Bu	1509	1444	2.04
74	Bu	1498	1434	1.14
75	Bu	1489	1425	0.44
76	Bu	1485	1421	0.00
77	Bu	1414	1353	3.91
78	Bu	1411	1351	4.17
79	Bu	1381	1322	0.79
80	Bu	1311	1254	0.86
81	Bu	1235	1182	0.41
82	Bu	1122	1074	6.26
83	Bu	1094	1047	0.29
84	Bu	1070	1024	0.51
85	Bu	1009	965	0.00
86	Bu	912	872	4.24
87	Bu	465	445	0.04
88	Bu	398	381	0.09
89	Bu	233	222	0.00
90	Bu	56	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66709.1 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 63833.9 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 B1B95/TZVP

A	B	C
0.28707	0.00855	0.00843

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

Geometric Data calculated at B1B95/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.760	0.000
C2	-0.003	-0.760	0.000
C3	-1.390	1.367	0.000
C4	1.390	-1.367	0.000
C5	-1.390	2.887	0.000
C6	1.390	-2.887	0.000
C7	-2.785	3.492	0.000
C8	2.785	-3.492	0.000
C9	-2.773	5.011	0.000
C10	2.773	-5.011	0.000
H11	0.554	1.119	0.874
H12	0.554	1.119	-0.874
H13	-0.554	-1.119	0.874
H14	-0.554	-1.119	-0.874
H15	-1.941	1.007	-0.874
H16	-1.941	1.007	0.874
H17	1.941	-1.007	-0.874
H18	1.941	-1.007	0.874
H19	-0.840	3.249	0.874
H20	-0.840	3.249	-0.874
H21	0.840	-3.249	0.874
H22	0.840	-3.249	-0.874
H23	-3.333	3.129	-0.873
H24	-3.333	3.129	0.873
H25	3.333	-3.129	-0.873
H26	3.333	-3.129	0.873
H27	-3.783	5.421	0.000
H28	-2.258	5.398	0.879
H29	-2.258	5.398	-0.879
H30	3.783	-5.421	0.000
H31	2.258	-5.398	0.879
H32	2.258	-5.398	-0.879

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		1.5197	1.5197	2.5396	2.5425	3.9017	3.9029	5.0809	5.0769	6.4010	1.0939	1.0939	2.1459	2.1459	2.1454	2.1454	2.7641	2.7641	2.7693	2.7693	4.1874	4.1874	4.1832	4.1832	5.1934	5.1934	6.0043	5.2345	5.2345	7.2446	6.6168	6.6168
C2	1.5197		2.5396	1.5197	3.9017	2.5425	5.0809	3.9029	6.4010	5.0769	2.1459	2.1459	1.0939	1.0939	2.7641	2.7641	2.1454	2.1454	4.1874	4.1874	2.7693	2.7693	5.1934	5.1934	4.1832	4.1832	7.2446	6.6168	6.6168	6.0043	5.2345	5.2345
C3	1.5197	2.5396		3.8998	1.5195	5.0821	2.5412	6.4062	3.8969	7.6165	2.1460	2.1460	2.7651	2.7651	1.0940	1.0940	4.1828	4.1828	2.1462	2.1462	5.2006	5.2006	2.7637	2.7637	6.5789	6.5789	4.7067	4.2161	4.2161	8.5343	7.7366	7.7366
C4	2.5396	1.5197	3.8998		5.0821	1.5195	6.4062	2.5412	7.6165	3.8969	2.7651	2.7651	2.1460	2.1460	4.1828	4.1828	1.0940	1.0940	5.2006	5.2006	2.1462	2.1462	6.5789	6.5789	2.7637	2.7637	8.5343	7.7366	7.7366	4.7067	4.2161	4.2161
C5	2.5425	3.9017	1.5195	5.0821		6.4082	1.5199	7.6234	2.5344	8.9276	2.7691	2.7691	4.1847	4.1847	2.1452	2.1452	5.1980	5.1980	1.0940	1.0940	6.5866	6.5866	2.1433	2.1433	7.6977	7.6977	3.4848	2.7989	2.7989	9.7863	9.0954	9.0954
C6	3.9017	2.5425	5.0821	1.5195	6.4082		7.6234	1.5199	8.9276	2.5344	4.1847	4.1847	2.7691	2.7691	5.1980	5.1980	2.1452	2.1452	6.5866	6.5866	1.0940	1.0940	7.6977	7.6977	2.1433	2.1433	9.7863	9.0954	9.0954	3.4848	2.7989	2.7989
C7	3.9029	5.0809	2.5412	6.4062	1.5199	7.6234		8.9323	1.5187	10.1578	4.1880	4.1880	5.1963	5.1963	2.7661	2.7661	6.5826	6.5826	2.1455	2.1455	7.7031	7.7031	1.0929	1.0929	9.0562	9.0562	2.1717	2.1646	2.1646	11.0706	10.2584	10.2584
C8	5.0809	3.9029	6.4062	2.5412	7.6234	1.5199	8.9323		10.1578	1.5187	5.1963	5.1963	4.1880	4.1880	6.5826	6.5826	2.7661	2.7661	7.7031	7.7031	2.1455	2.1455	9.0562	9.0562	1.0929	1.0929	11.0706	10.2584	10.2584	2.1717	2.1646	2.1646
C9	5.0769	6.4010	3.8969	7.6165	2.5344	8.9276	1.5187	10.1578		11.4537	5.1939	5.1939	6.5775	6.5775	4.1818	4.1818	7.6937	7.6937	2.7576	2.7576	9.0574	9.0574	2.1485	2.1485	10.2124	10.2124	1.0895	1.0906	1.0906	12.3202	11.5944	11.5944
C10	6.4010	5.0769	7.6165	3.8969	8.9276	2.5344	10.1578	1.5187	11.4537		6.5775	6.5775	5.1939	5.1939	7.6937	7.6937	4.1818	4.1818	9.0574	9.0574	2.7576	2.7576	10.2124	10.2124	2.1485	2.1485	12.3202	11.5944	11.5944	1.0895	1.0906	1.0906
H11	1.0939	2.1459	2.1460	2.7651	2.7691	4.1847	4.1880	5.1963	5.1939	6.5775		1.7475	2.4979	3.0485	3.0483	2.4977	3.0816	2.5383	2.5453	3.0874	4.3775	4.7134	4.7113	4.3755	5.3682	5.0760	6.1702	5.1203	5.4121	7.3455	6.7367	6.9610
H12	1.0939	2.1459	2.1460	2.7651	2.7691	4.1847	4.1880	5.1963	5.1939	6.5775	1.7475		3.0485	2.4979	2.4977	3.0483	2.5383	3.0816	3.0874	2.5453	4.7134	4.3775	4.3755	4.7113	5.0760	5.3682	6.1702	5.4121	5.1203	7.3455	6.9610	6.7367
H13	2.1459	1.0939	2.7651	2.1460	4.1847	2.7691	5.1963	4.1880	6.5775	5.1939	2.4979	3.0485		1.7475	3.0816	2.5383	3.0483	2.4977	4.3775	4.7134	2.5453	3.0874	5.3682	5.0760	4.7113	4.3755	7.3455	6.7367	6.9610	6.1702	5.1203	5.4121
H14	2.1459	1.0939	2.7651	2.1460	4.1847	2.7691	5.1963	4.1880	6.5775	5.1939	3.0485	2.4979	1.7475		2.5383	3.0816	2.4977	3.0483	4.7134	4.3775	3.0874	2.5453	5.0760	5.3682	4.3755	4.7113	7.3455	6.9610	6.7367	6.1702	5.4121	5.1203
H15	2.1454	2.7641	1.0940	4.1828	2.1452	5.1980	2.7661	6.5826	4.1818	7.6937	3.0483	2.4977	3.0816	2.5383		1.7472	4.3730	4.7092	3.0484	2.4980	5.3755	5.0836	2.5378	3.0807	6.7017	6.9255	4.8619	4.7393	4.4032	8.6505	7.8566	7.6586
H16	2.1454	2.7641	1.0940	4.1828	2.1452	5.1980	2.7661	6.5826	4.1818	7.6937	2.4977	3.0483	2.5383	3.0816	1.7472		4.7092	4.3730	2.4980	3.0484	5.0836	5.3755	3.0807	2.5378	6.9255	6.7017	4.8619	4.4032	4.7393	8.6505	7.6586	7.8566
H17	2.7641	2.1454	4.1828	1.0940	5.1980	2.1452	6.5826	2.7661	7.6937	4.1818	3.0816	2.5383	3.0483	2.4977	4.3730	4.7092		1.7472	5.3755	5.0836	3.0484	2.4980	6.7017	6.9255	2.5378	3.0807	8.6505	7.8566	7.6586	4.8619	4.7393	4.4032
H18	2.7641	2.1454	4.1828	1.0940	5.1980	2.1452	6.5826	2.7661	7.6937	4.1818	2.5383	3.0816	2.4977	3.0483	4.7092	4.3730	1.7472		5.0836	5.3755	2.4980	3.0484	6.9255	6.7017	3.0807	2.5378	8.6505	7.6586	7.8566	4.8619	4.4032	4.7393
H19	2.7693	4.1874	2.1462	5.2006	1.0940	6.5866	2.1455	7.7031	2.7576	9.0574	2.5453	3.0874	4.3775	4.7134	3.0484	2.4980	5.3755	5.0836		1.7473	6.7114	6.9351	3.0460	2.4954	7.8190	7.6214	3.7601	2.5750	3.1150	9.8636	9.1854	9.3512
H20	2.7693	4.1874	2.1462	5.2006	1.0940	6.5866	2.1455	7.7031	2.7576	9.0574	3.0874	2.5453	4.7134	4.3775	2.4980	3.0484	5.0836	5.3755	1.7473		6.9351	6.7114	2.4954	3.0460	7.6214	7.8190	3.7601	3.1150	2.5750	9.8636	9.3512	9.1854
H21	4.1874	2.7693	5.2006	2.1462	6.5866	1.0940	7.7031	2.1455	9.0574	2.7576	4.3775	4.7134	2.5453	3.0874	5.3755	5.0836	3.0484	2.4980	6.7114	6.9351		1.7473	7.8190	7.6214	3.0460	2.4954	9.8636	9.1854	9.3512	3.7601	2.5750	3.1150
H22	4.1874	2.7693	5.2006	2.1462	6.5866	1.0940	7.7031	2.1455	9.0574	2.7576	4.7134	4.3775	3.0874	2.5453	5.0836	5.3755	2.4980	3.0484	6.9351	6.7114	1.7473		7.6214	7.8190	2.4954	3.0460	9.8636	9.3512	9.1854	3.7601	3.1150	2.5750
H23	4.1832	5.1934	2.7637	6.5789	2.1433	7.6977	1.0929	9.0562	2.1485	10.2124	4.7113	4.3755	5.3682	5.0760	2.5378	3.0807	6.7017	6.9255	3.0460	2.4954	7.8190	7.6214		1.7460	9.1423	9.3076	2.4934	3.0622	2.5113	11.1571	10.3458	10.1963
H24	4.1832	5.1934	2.7637	6.5789	2.1433	7.6977	1.0929	9.0562	2.1485	10.2124	4.3755	4.7113	5.0760	5.3682	3.0807	2.5378	6.9255	6.7017	2.4954	3.0460	7.6214	7.8190	1.7460		9.3076	9.1423	2.4934	2.5113	3.0622	11.1571	10.1963	10.3458
H25	5.1934	4.1832	6.5789	2.7637	7.6977	2.1433	9.0562	1.0929	10.2124	2.1485	5.3682	5.0760	4.7113	4.3755	6.7017	6.9255	2.5378	3.0807	7.8190	7.6214	3.0460	2.4954	9.1423	9.3076		1.7460	11.1571	10.3458	10.1963	2.4934	3.0622	2.5113
H26	5.1934	4.1832	6.5789	2.7637	7.6977	2.1433	9.0562	1.0929	10.2124	2.1485	5.0760	5.3682	4.3755	4.7113	6.9255	6.7017	3.0807	2.5378	7.6214	7.8190	2.4954	3.0460	9.3076	9.1423	1.7460		11.1571	10.1963	10.3458	2.4934	2.5113	3.0622
H27	6.0043	7.2446	4.7067	8.5343	3.4848	9.7863	2.1717	11.0706	1.0895	12.3202	6.1702	6.1702	7.3455	7.3455	4.8619	4.8619	8.6505	8.6505	3.7601	3.7601	9.8636	9.8636	2.4934	2.4934	11.1571	11.1571		1.7604	1.7604	13.2198	12.4221	12.4221
H28	5.2345	6.6168	4.2161	7.7366	2.7989	9.0954	2.1646	10.2584	1.0906	11.5944	5.1203	5.4121	6.7367	6.9610	4.7393	4.4032	7.8566	7.6586	2.5750	3.1150	9.1854	9.3512	3.0622	2.5113	10.3458	10.1963	1.7604		1.7587	12.4221	11.7030	11.8344
H29	5.2345	6.6168	4.2161	7.7366	2.7989	9.0954	2.1646	10.2584	1.0906	11.5944	5.4121	5.1203	6.9610	6.7367	4.4032	4.7393	7.6586	7.8566	3.1150	2.5750	9.3512	9.1854	2.5113	3.0622	10.1963	10.3458	1.7604	1.7587		12.4221	11.8344	11.7030
H30	7.2446	6.0043	8.5343	4.7067	9.7863	3.4848	11.0706	2.1717	12.3202	1.0895	7.3455	7.3455	6.1702	6.1702	8.6505	8.6505	4.8619	4.8619	9.8636	9.8636	3.7601	3.7601	11.1571	11.1571	2.4934	2.4934	13.2198	12.4221	12.4221		1.7604	1.7604
H31	6.6168	5.2345	7.7366	4.2161	9.0954	2.7989	10.2584	2.1646	11.5944	1.0906	6.7367	6.9610	5.1203	5.4121	7.8566	7.6586	4.7393	4.4032	9.1854	9.3512	2.5750	3.1150	10.3458	10.1963	3.0622	2.5113	12.4221	11.7030	11.8344	1.7604		1.7587
H32	6.6168	5.2345	7.7366	4.2161	9.0954	2.7989	10.2584	2.1646	11.5944	1.0906	6.9610	6.7367	5.4121	5.1203	7.6586	7.8566	4.4032	4.7393	9.3512	9.1854	3.1150	2.5750	10.1963	10.3458	2.5113	3.0622	12.4221	11.8344	11.7030	1.7604	1.7587

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.350		C1	C2	H13	109.296
C1	C2	H14	109.296		C1	C3	C5	113.561
C1	C3	H15	109.254		C1	C3	H16	109.254
C2	C1	C3	113.350		C2	C1	H11	109.296
C2	C1	H12	109.296		C2	C4	C6	113.561
C2	C4	H17	109.254		C2	C4	H18	109.254
C3	C1	H11	109.308		C3	C1	H12	109.308
C3	C5	C7	113.458		C3	C5	H19	109.324
C3	C5	H20	109.324		C4	C2	H13	109.308
C4	C2	H14	109.308		C4	C6	C8	113.458
C4	C6	H21	109.324		C4	C6	H22	109.324
C5	C3	H15	109.254		C5	C3	H16	109.254
C5	C7	C9	113.035		C5	C7	H23	109.136
C5	C7	H24	109.136		C6	C4	H17	109.254
C6	C4	H18	109.254		C6	C8	C10	113.035
C6	C8	H25	109.136		C6	C8	H26	109.136
C7	C5	H19	109.240		C7	C5	H20	109.240
C7	C9	H27	111.684		C7	C9	H28	111.045
C7	C9	H29	111.045		C8	C6	H21	109.240
C8	C6	H22	109.240		C8	C10	H30	111.684
C8	C10	H31	111.045		C8	C10	H32	111.045
C9	C7	H23	109.629		C9	C7	H24	109.629
C10	C8	H25	109.629		C10	C8	H26	109.629
H11	C1	H12	106.021		H13	C2	H14	106.021
H15	C3	H16	105.987		H17	C4	H18	105.987
H19	C5	H20	105.984		H21	C6	H22	105.984
H23	C7	H24	106.033		H25	C8	H26	106.033
H27	C9	H28	107.703		H27	C9	H29	107.703
H28	C9	H29	107.472		H30	C10	H31	107.703
H30	C10	H32	107.703		H31	C10	H32	107.472

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.225
2	C	-0.225
3	C	-0.217
4	C	-0.217
5	C	-0.230
6	C	-0.230
7	C	-0.191
8	C	-0.191
9	C	-0.356
10	C	-0.356
11	H	0.111
12	H	0.111
13	H	0.111
14	H	0.111
15	H	0.109
16	H	0.109
17	H	0.109
18	H	0.109
19	H	0.107
20	H	0.107
21	H	0.107
22	H	0.107
23	H	0.109
24	H	0.109
25	H	0.109
26	H	0.109
27	H	0.124
28	H	0.111
29	H	0.111
30	H	0.124
31	H	0.111
32	H	0.111

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 -69.125 0.029 0.000 y 0.029 -70.769 0.000 z 0.000 0.000 -67.110

Traceless   x y z x -0.185 0.029 0.000 y 0.029 -2.652 0.000 z 0.000 0.000 2.837

Polar 3z2-r2 5.674 x2-y2 1.645 xy 0.029 xz 0.000 yz 0.000

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

	x	y	z
x	17.895	-2.934	0.000
y	-2.934	21.093	0.000
z	0.000	0.000	15.335

<r²> (average value of r²) Ų

<r2>	1245.400
(<r2>)1/2	35.290