All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-391.747416
Energy at 298.15K	-391.771384
HF Energy	-391.747416
Nuclear repulsion energy	517.133613

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 HSEh1PBE/3-21G

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	3140	3024	0.00
2	Ag	3063	2950	0.00
3	Ag	3061	2948	0.00
4	Ag	3051	2939	0.00
5	Ag	3044	2932	0.00
6	Ag	3043	2931	0.00
7	Ag	1569	1511	0.00
8	Ag	1557	1500	0.00
9	Ag	1545	1489	0.00
10	Ag	1541	1485	0.00
11	Ag	1536	1480	0.00
12	Ag	1459	1405	0.00
13	Ag	1412	1361	0.00
14	Ag	1401	1350	0.00
15	Ag	1385	1334	0.00
16	Ag	1322	1273	0.00
17	Ag	1174	1131	0.00
18	Ag	1090	1050	0.00
19	Ag	1084	1044	0.00
20	Ag	1050	1011	0.00
21	Ag	1024	986	0.00
22	Ag	909	876	0.00
23	Ag	515	496	0.00
24	Ag	368	354	0.00
25	Ag	226	218	0.00
26	Ag	138	133	0.00
27	Au	3139	3024	126.67
28	Au	3121	3007	95.17
29	Au	3104	2990	2.25
30	Au	3084	2971	0.03
31	Au	3071	2958	0.03
32	Au	1565	1508	20.83
33	Au	1383	1332	0.03
34	Au	1374	1323	0.74
35	Au	1338	1289	0.01
36	Au	1260	1214	0.36
37	Au	1103	1062	0.49
38	Au	966	930	1.58
39	Au	831	800	1.95
40	Au	760	732	3.07
41	Au	749	721	14.89
42	Au	257	247	0.00
43	Au	162	156	0.00
44	Au	132	127	0.00
45	Au	60	58	0.00
46	Au	32	31	0.00
47	Bg	3139	3024	0.00
48	Bg	3113	2999	0.00
49	Bg	3094	2981	0.00
50	Bg	3076	2963	0.00
51	Bg	3069	2956	0.00
52	Bg	1565	1508	0.00
53	Bg	1384	1333	0.00
54	Bg	1369	1318	0.00
55	Bg	1364	1314	0.00
56	Bg	1301	1253	0.00
57	Bg	1231	1185	0.00
58	Bg	1039	1000	0.00
59	Bg	894	861	0.00
60	Bg	785	756	0.00
61	Bg	750	723	0.00
62	Bg	256	246	0.00
63	Bg	169	163	0.00
64	Bg	115	110	0.00
65	Bg	79	76	0.00
66	Bu	3140	3024	63.39
67	Bu	3064	2951	182.72
68	Bu	3061	2949	33.47
69	Bu	3057	2945	9.75
70	Bu	3046	2934	1.77
71	Bu	3042	2931	0.07
72	Bu	1569	1511	22.97
73	Bu	1562	1505	8.35
74	Bu	1551	1494	1.38
75	Bu	1540	1484	0.07
76	Bu	1536	1480	0.05
77	Bu	1458	1405	15.54
78	Bu	1410	1359	0.33
79	Bu	1403	1352	2.56
80	Bu	1356	1306	0.03
81	Bu	1282	1235	6.47
82	Bu	1142	1100	25.79
83	Bu	1088	1049	0.23
84	Bu	1060	1021	0.22
85	Bu	994	957	0.21
86	Bu	923	889	6.50
87	Bu	486	468	0.12
88	Bu	408	393	0.15
89	Bu	246	237	0.07
90	Bu	59	57	0.01

Unscaled Zero Point Vibrational Energy (zpe) 67732.5 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 65246.8 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 HSEh1PBE/3-21G

A	B	C
0.27951	0.00847	0.00835

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.768	0.000
C2	-0.001	-0.768	0.000
C3	-1.416	1.359	0.000
C4	1.416	-1.359	0.000
C5	-1.416	2.894	0.000
C6	1.416	-2.894	0.000
C7	-2.834	3.485	0.000
C8	2.834	-3.485	0.000
C9	-2.816	5.020	0.000
C10	2.816	-5.020	0.000
H11	0.545	1.130	0.885
H12	0.545	1.130	-0.885
H13	-0.545	-1.130	0.885
H14	-0.545	-1.130	-0.885
H15	-1.960	0.996	-0.885
H16	-1.960	0.996	0.885
H17	1.960	-0.996	-0.885
H18	1.960	-0.996	0.885
H19	-0.873	3.257	0.885
H20	-0.873	3.257	-0.885
H21	0.873	-3.257	0.885
H22	0.873	-3.257	-0.885
H23	-3.375	3.120	-0.884
H24	-3.375	3.120	0.884
H25	3.375	-3.120	-0.884
H26	3.375	-3.120	0.884
H27	-3.832	5.431	0.000
H28	-2.293	5.397	0.887
H29	-2.293	5.397	-0.887
H30	3.832	-5.431	0.000
H31	2.293	-5.397	0.887
H32	2.293	-5.397	-0.887

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		1.5355	1.5354	2.5544	2.5551	3.9256	3.9266	5.1100	5.1008	6.4362	1.0998	1.0998	2.1634	2.1634	2.1634	2.1634	2.7809	2.7809	2.7823	2.7823	4.2119	4.2119	4.2086	4.2086	5.2234	5.2234	6.0363	5.2423	5.2423	7.2872	6.6369	6.6369
C2	1.5355		2.5544	1.5354	3.9256	2.5551	5.1100	3.9266	6.4362	5.1008	2.1634	2.1634	1.0998	1.0998	2.7809	2.7809	2.1634	2.1634	4.2119	4.2119	2.7823	2.7823	5.2234	5.2234	4.2086	4.2086	7.2872	6.6369	6.6369	6.0363	5.2423	5.2423
C3	1.5354	2.5544		3.9252	1.5352	5.1095	2.5556	6.4439	3.9200	7.6552	2.1637	2.1637	2.7809	2.7809	1.0999	1.0999	4.2105	4.2105	2.1637	2.1637	5.2273	5.2273	2.7788	2.7788	6.6181	6.6181	4.7351	4.2269	4.2269	8.5816	7.7581	7.7581
C4	2.5544	1.5354	3.9252		5.1095	1.5352	6.4439	2.5556	7.6552	3.9200	2.7809	2.7809	2.1637	2.1637	4.2105	4.2105	1.0999	1.0999	5.2273	5.2273	2.1637	2.1637	6.6181	6.6181	2.7788	2.7788	8.5816	7.7581	7.7581	4.7351	4.2269	4.2269
C5	2.5551	3.9256	1.5352	5.1095		6.4436	1.5356	7.6651	2.5457	8.9746	2.7824	2.7824	4.2107	4.2107	2.1632	2.1632	5.2264	5.2264	1.0999	1.0999	6.6222	6.6222	2.1607	2.1607	7.7401	7.7401	3.5033	2.7970	2.7970	9.8412	9.1263	9.1263
C6	3.9256	2.5551	5.1095	1.5352	6.4436		7.6651	1.5356	8.9746	2.5457	4.2107	4.2107	2.7824	2.7824	5.2264	5.2264	2.1632	2.1632	6.6222	6.6222	1.0999	1.0999	7.7401	7.7401	2.1607	2.1607	9.8412	9.1263	9.1263	3.5033	2.7970	2.7970
C7	3.9266	5.1100	2.5556	6.4439	1.5356	7.6651		8.9835	1.5350	10.2107	4.2125	4.2125	5.2266	5.2266	2.7823	2.7823	6.6216	6.6216	2.1631	2.1631	7.7443	7.7443	1.0988	1.0988	9.1083	9.1083	2.1871	2.1759	2.1759	11.1324	10.2941	10.2941
C8	5.1100	3.9266	6.4439	2.5556	7.6651	1.5356	8.9835		10.2107	1.5350	5.2266	5.2266	4.2125	4.2125	6.6216	6.6216	2.7823	2.7823	7.7443	7.7443	2.1631	2.1631	9.1083	9.1083	1.0988	1.0988	11.1324	10.2941	10.2941	2.1871	2.1759	2.1759
C9	5.1008	6.4362	3.9200	7.6552	2.5457	8.9746	1.5350	10.2107		11.5121	5.2168	5.2168	6.6152	6.6152	4.2080	4.2080	7.7325	7.7325	2.7691	2.7691	9.1049	9.1049	2.1685	2.1685	10.2654	10.2654	1.0958	1.0968	1.0968	12.3865	11.6367	11.6367
C10	6.4362	5.1008	7.6552	3.9200	8.9746	2.5457	10.2107	1.5350	11.5121		6.6152	6.6152	5.2168	5.2168	7.7325	7.7325	4.2080	4.2080	9.1049	9.1049	2.7691	2.7691	10.2654	10.2654	2.1685	2.1685	12.3865	11.6367	11.6367	1.0958	1.0968	1.0968
H11	1.0998	2.1634	2.1637	2.7809	2.7824	4.2107	4.2125	5.2266	5.2168	6.6152		1.7696	2.5081	3.0696	3.0698	2.5085	3.1070	2.5538	2.5563	3.1089	4.3987	4.7412	4.7388	4.3964	5.4038	5.1061	6.2001	5.1251	5.4229	7.3913	6.7569	6.9854
H12	1.0998	2.1634	2.1637	2.7809	2.7824	4.2107	4.2125	5.2266	5.2168	6.6152	1.7696		3.0696	2.5081	2.5085	3.0698	2.5538	3.1070	3.1089	2.5563	4.7412	4.3987	4.3964	4.7388	5.1061	5.4038	6.2001	5.4229	5.1251	7.3913	6.9854	6.7569
H13	2.1634	1.0998	2.7809	2.1637	4.2107	2.7824	5.2266	4.2125	6.6152	5.2168	2.5081	3.0696		1.7696	3.1070	2.5538	3.0698	2.5085	4.3987	4.7412	2.5563	3.1089	5.4038	5.1061	4.7388	4.3964	7.3913	6.7569	6.9854	6.2001	5.1251	5.4229
H14	2.1634	1.0998	2.7809	2.1637	4.2107	2.7824	5.2266	4.2125	6.6152	5.2168	3.0696	2.5081	1.7696		2.5538	3.1070	2.5085	3.0698	4.7412	4.3987	3.1089	2.5563	5.1061	5.4038	4.3964	4.7388	7.3913	6.9854	6.7569	6.2001	5.4229	5.1251
H15	2.1634	2.7809	1.0999	4.2105	2.1632	5.2264	2.7823	6.6216	4.2080	7.7325	3.0698	2.5085	3.1070	2.5538		1.7695	4.3975	4.7402	3.0698	2.5086	5.4078	5.1102	2.5523	3.1052	6.7387	6.9669	4.8944	4.7561	4.4136	8.6972	7.8808	7.6790
H16	2.1634	2.7809	1.0999	4.2105	2.1632	5.2264	2.7823	6.6216	4.2080	7.7325	2.5085	3.0698	2.5538	3.1070	1.7695		4.7402	4.3975	2.5086	3.0698	5.1102	5.4078	3.1052	2.5523	6.9669	6.7387	4.8944	4.4136	4.7561	8.6972	7.6790	7.8808
H17	2.7809	2.1634	4.2105	1.0999	5.2264	2.1632	6.6216	2.7823	7.7325	4.2080	3.1070	2.5538	3.0698	2.5085	4.3975	4.7402		1.7695	5.4078	5.1102	3.0698	2.5086	6.7387	6.9669	2.5523	3.1052	8.6972	7.8808	7.6790	4.8944	4.7561	4.4136
H18	2.7809	2.1634	4.2105	1.0999	5.2264	2.1632	6.6216	2.7823	7.7325	4.2080	2.5538	3.1070	2.5085	3.0698	4.7402	4.3975	1.7695		5.1102	5.4078	2.5086	3.0698	6.9669	6.7387	3.1052	2.5523	8.6972	7.6790	7.8808	4.8944	4.4136	4.7561
H19	2.7823	4.2119	2.1637	5.2273	1.0999	6.6222	2.1631	7.7443	2.7691	9.1049	2.5563	3.1089	4.3987	4.7412	3.0698	2.5086	5.4078	5.1102		1.7692	6.7435	6.9717	3.0671	2.5060	7.8639	7.6625	3.7771	2.5688	3.1207	9.9196	9.2150	9.3838
H20	2.7823	4.2119	2.1637	5.2273	1.0999	6.6222	2.1631	7.7443	2.7691	9.1049	3.1089	2.5563	4.7412	4.3987	2.5086	3.0698	5.1102	5.4078	1.7692		6.9717	6.7435	2.5060	3.0671	7.6625	7.8639	3.7771	3.1207	2.5688	9.9196	9.3838	9.2150
H21	4.2119	2.7823	5.2273	2.1637	6.6222	1.0999	7.7443	2.1631	9.1049	2.7691	4.3987	4.7412	2.5563	3.1089	5.4078	5.1102	3.0698	2.5086	6.7435	6.9717		1.7692	7.8639	7.6625	3.0671	2.5060	9.9196	9.2150	9.3838	3.7771	2.5688	3.1207
H22	4.2119	2.7823	5.2273	2.1637	6.6222	1.0999	7.7443	2.1631	9.1049	2.7691	4.7412	4.3987	3.1089	2.5563	5.1102	5.4078	2.5086	3.0698	6.9717	6.7435	1.7692		7.6625	7.8639	2.5060	3.0671	9.9196	9.3838	9.2150	3.7771	3.1207	2.5688
H23	4.2086	5.2234	2.7788	6.6181	2.1607	7.7401	1.0988	9.1083	2.1685	10.2654	4.7388	4.3964	5.4038	5.1061	2.5523	3.1052	6.7387	6.9669	3.0671	2.5060	7.8639	7.6625		1.7676	9.1930	9.3614	2.5158	3.0807	2.5206	11.2183	10.3835	10.2313
H24	4.2086	5.2234	2.7788	6.6181	2.1607	7.7401	1.0988	9.1083	2.1685	10.2654	4.3964	4.7388	5.1061	5.4038	3.1052	2.5523	6.9669	6.7387	2.5060	3.0671	7.6625	7.8639	1.7676		9.3614	9.1930	2.5158	2.5206	3.0807	11.2183	10.2313	10.3835
H25	5.2234	4.2086	6.6181	2.7788	7.7401	2.1607	9.1083	1.0988	10.2654	2.1685	5.4038	5.1061	4.7388	4.3964	6.7387	6.9669	2.5523	3.1052	7.8639	7.6625	3.0671	2.5060	9.1930	9.3614		1.7676	11.2183	10.3835	10.2313	2.5158	3.0807	2.5206
H26	5.2234	4.2086	6.6181	2.7788	7.7401	2.1607	9.1083	1.0988	10.2654	2.1685	5.1061	5.4038	4.3964	4.7388	6.9669	6.7387	3.1052	2.5523	7.6625	7.8639	2.5060	3.0671	9.3614	9.1930	1.7676		11.2183	10.2313	10.3835	2.5158	2.5206	3.0807
H27	6.0363	7.2872	4.7351	8.5816	3.5033	9.8412	2.1871	11.1324	1.0958	12.3865	6.2001	6.2001	7.3913	7.3913	4.8944	4.8944	8.6972	8.6972	3.7771	3.7771	9.9196	9.9196	2.5158	2.5158	11.2183	11.2183		1.7765	1.7765	13.2937	12.4723	12.4723
H28	5.2423	6.6369	4.2269	7.7581	2.7970	9.1263	2.1759	10.2941	1.0968	11.6367	5.1251	5.4229	6.7569	6.9854	4.7561	4.4136	7.8808	7.6790	2.5688	3.1207	9.2150	9.3838	3.0807	2.5206	10.3835	10.2313	1.7765		1.7748	12.4723	11.7283	11.8619
H29	5.2423	6.6369	4.2269	7.7581	2.7970	9.1263	2.1759	10.2941	1.0968	11.6367	5.4229	5.1251	6.9854	6.7569	4.4136	4.7561	7.6790	7.8808	3.1207	2.5688	9.3838	9.2150	2.5206	3.0807	10.2313	10.3835	1.7765	1.7748		12.4723	11.8619	11.7283
H30	7.2872	6.0363	8.5816	4.7351	9.8412	3.5033	11.1324	2.1871	12.3865	1.0958	7.3913	7.3913	6.2001	6.2001	8.6972	8.6972	4.8944	4.8944	9.9196	9.9196	3.7771	3.7771	11.2183	11.2183	2.5158	2.5158	13.2937	12.4723	12.4723		1.7765	1.7765
H31	6.6369	5.2423	7.7581	4.2269	9.1263	2.7970	10.2941	2.1759	11.6367	1.0968	6.7569	6.9854	5.1251	5.4229	7.8808	7.6790	4.7561	4.4136	9.2150	9.3838	2.5688	3.1207	10.3835	10.2313	3.0807	2.5206	12.4723	11.7283	11.8619	1.7765		1.7748
H32	6.6369	5.2423	7.7581	4.2269	9.1263	2.7970	10.2941	2.1759	11.6367	1.0968	6.9854	6.7569	5.4229	5.1251	7.6790	7.8808	4.4136	4.7561	9.3838	9.2150	3.1207	2.5688	10.2313	10.3835	2.5206	3.0807	12.4723	11.8619	11.7283	1.7765	1.7748

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.569		C1	C2	H13	109.238
C1	C2	H14	109.238		C1	C3	C5	112.630
C1	C3	H15	109.241		C1	C3	H16	109.241
C2	C1	C3	112.569		C2	C1	H11	109.238
C2	C1	H12	109.238		C2	C4	C6	112.630
C2	C4	H17	109.241		C2	C4	H18	109.241
C3	C1	H11	109.264		C3	C1	H12	109.264
C3	C5	C7	112.654		C3	C5	H19	109.274
C3	C5	H20	109.274		C4	C2	H13	109.264
C4	C2	H14	109.264		C4	C6	C8	112.654
C4	C6	H21	109.274		C4	C6	H22	109.274
C5	C3	H15	109.236		C5	C3	H16	109.236
C5	C7	C9	112.003		C5	C7	H23	109.081
C5	C7	H24	109.081		C6	C4	H17	109.236
C6	C4	H18	109.236		C6	C8	C10	112.003
C6	C8	H25	109.081		C6	C8	H26	109.081
C7	C5	H19	109.206		C7	C5	H20	109.206
C7	C9	H27	111.378		C7	C9	H28	110.435
C7	C9	H29	110.435		C8	C6	H21	109.206
C8	C6	H22	109.206		C8	C10	H30	111.378
C8	C10	H31	110.435		C8	C10	H32	110.435
C9	C7	H23	109.730		C9	C7	H24	109.730
C10	C8	H25	109.730		C10	C8	H26	109.730
H11	C1	H12	107.118		H13	C2	H14	107.118
H15	C3	H16	107.104		H17	C4	H18	107.104
H19	C5	H20	107.072		H21	C6	H22	107.072
H23	C7	H24	107.086		H25	C8	H26	107.086
H27	C9	H28	108.235		H27	C9	H29	108.235
H28	C9	H29	108.015		H30	C10	H31	108.235
H30	C10	H32	108.235		H31	C10	H32	108.015

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.415
2	C	-0.415
3	C	-0.415
4	C	-0.415
5	C	-0.409
6	C	-0.409
7	C	-0.435
8	C	-0.435
9	C	-0.621
10	C	-0.621
11	H	0.208
12	H	0.208
13	H	0.208
14	H	0.208
15	H	0.208
16	H	0.208
17	H	0.208
18	H	0.208
19	H	0.207
20	H	0.207
21	H	0.207
22	H	0.207
23	H	0.211
24	H	0.211
25	H	0.211
26	H	0.211
27	H	0.210
28	H	0.209
29	H	0.209
30	H	0.210
31	H	0.209
32	H	0.209

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 -68.265 0.088 0.000 y 0.088 -69.032 0.000 z 0.000 0.000 -66.897

Traceless   x y z x -0.300 0.088 0.000 y 0.088 -1.451 0.000 z 0.000 0.000 1.751

Polar 3z2-r2 3.503 x2-y2 0.768 xy 0.088 xz 0.000 yz 0.000

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

	x	y	z
x	15.138	-2.681	0.000
y	-2.681	17.750	0.000
z	0.000	0.000	13.210

<r²> (average value of r²) Ų

<r2>	1257.260
(<r2>)1/2	35.458