All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-393.907298
Energy at 298.15K	-393.931027
HF Energy	-393.907298
Nuclear repulsion energy	518.357825

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/6-31+G**

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	3136	2994	0.00
2	Ag	3052	2914	0.00
3	Ag	3043	2905	0.00
4	Ag	3031	2894	0.00
5	Ag	3026	2890	0.00
6	Ag	3024	2888	0.00
7	Ag	1510	1442	0.00
8	Ag	1501	1433	0.00
9	Ag	1491	1424	0.00
10	Ag	1488	1421	0.00
11	Ag	1483	1416	0.00
12	Ag	1418	1354	0.00
13	Ag	1414	1350	0.00
14	Ag	1405	1342	0.00
15	Ag	1350	1289	0.00
16	Ag	1272	1214	0.00
17	Ag	1165	1113	0.00
18	Ag	1098	1048	0.00
19	Ag	1094	1044	0.00
20	Ag	1049	1002	0.00
21	Ag	1041	994	0.00
22	Ag	905	864	0.00
23	Ag	506	483	0.00
24	Ag	360	344	0.00
25	Ag	226	215	0.00
26	Ag	134	128	0.00
27	Au	3129	2988	113.59
28	Au	3097	2957	201.55
29	Au	3085	2946	3.15
30	Au	3067	2928	0.28
31	Au	3054	2916	0.10
32	Au	1501	1434	19.18
33	Au	1340	1280	0.05
34	Au	1331	1271	1.07
35	Au	1294	1236	0.18
36	Au	1224	1168	0.02
37	Au	1051	1003	0.12
38	Au	929	887	0.61
39	Au	804	768	0.88
40	Au	739	706	1.49
41	Au	732	699	6.69
42	Au	252	241	0.00
43	Au	156	149	0.00
44	Au	131	125	0.00
45	Au	55	53	0.01
46	Au	32	30	0.00
47	Bg	3129	2988	0.00
48	Bg	3092	2952	0.00
49	Bg	3076	2937	0.00
50	Bg	3059	2921	0.00
51	Bg	3052	2914	0.00
52	Bg	1501	1434	0.00
53	Bg	1341	1280	0.00
54	Bg	1326	1266	0.00
55	Bg	1320	1260	0.00
56	Bg	1259	1202	0.00
57	Bg	1203	1148	0.00
58	Bg	995	950	0.00
59	Bg	863	824	0.00
60	Bg	761	727	0.00
61	Bg	732	699	0.00
62	Bg	251	240	0.00
63	Bg	165	158	0.00
64	Bg	108	103	0.00
65	Bg	79	76	0.00
66	Bu	3136	2994	78.84
67	Bu	3052	2914	92.07
68	Bu	3044	2906	211.01
69	Bu	3037	2900	44.63
70	Bu	3027	2890	5.25
71	Bu	3024	2888	0.17
72	Bu	1513	1444	19.82
73	Bu	1506	1438	2.33
74	Bu	1495	1428	1.44
75	Bu	1487	1420	0.34
76	Bu	1483	1416	0.05
77	Bu	1417	1353	0.48
78	Bu	1415	1351	9.43
79	Bu	1383	1320	0.48
80	Bu	1311	1251	0.75
81	Bu	1233	1177	0.27
82	Bu	1122	1071	7.45
83	Bu	1098	1048	0.36
84	Bu	1075	1027	0.55
85	Bu	1011	966	0.00
86	Bu	913	872	4.65
87	Bu	476	455	0.03
88	Bu	404	386	0.13
89	Bu	241	230	0.01
90	Bu	56	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66746.7 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 63729.7 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/6-31+G**

A	B	C
0.28483	0.00848	0.00836

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.763	0.000
C2	-0.002	-0.763	0.000
C3	-1.395	1.375	0.000
C4	1.395	-1.375	0.000
C5	-1.395	2.900	0.000
C6	1.395	-2.900	0.000
C7	-2.793	3.510	0.000
C8	2.793	-3.510	0.000
C9	-2.781	5.034	0.000
C10	2.781	-5.034	0.000
H11	0.557	1.124	0.878
H12	0.557	1.124	-0.878
H13	-0.557	-1.124	0.878
H14	-0.557	-1.124	-0.878
H15	-1.949	1.012	-0.878
H16	-1.949	1.012	0.878
H17	1.949	-1.012	-0.878
H18	1.949	-1.012	0.878
H19	-0.841	3.264	0.878
H20	-0.841	3.264	-0.878
H21	0.841	-3.264	0.878
H22	0.841	-3.264	-0.878
H23	-3.345	3.146	-0.877
H24	-3.345	3.146	0.877
H25	3.345	-3.146	-0.877
H26	3.345	-3.146	0.877
H27	-3.796	5.446	0.000
H28	-2.264	5.425	0.884
H29	-2.264	5.425	-0.884
H30	3.796	-5.446	0.000
H31	2.264	-5.425	0.884
H32	2.264	-5.425	-0.884

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		1.5254	1.5254	2.5509	2.5534	3.9184	3.9196	5.1035	5.0985	6.4286	1.0998	1.0998	2.1550	2.1550	2.1546	2.1546	2.7770	2.7770	2.7816	2.7816	4.2055	4.2055	4.2023	4.2023	5.2179	5.2179	6.0299	5.2586	5.2586	7.2759	6.6469	6.6469
C2	1.5254		2.5509	1.5254	3.9184	2.5534	5.1035	3.9196	6.4286	5.0985	2.1550	2.1550	1.0998	1.0998	2.7770	2.7770	2.1546	2.1546	4.2055	4.2055	2.7816	2.7816	5.2179	5.2179	4.2023	4.2023	7.2759	6.6469	6.6469	6.0299	5.2586	5.2586
C3	1.5254	2.5509		3.9168	1.5253	5.1043	2.5526	6.4343	3.9135	7.6495	2.1551	2.1551	2.7778	2.7778	1.0998	1.0998	4.2014	4.2014	2.1555	2.1555	5.2235	5.2235	2.7773	2.7773	6.6091	6.6091	4.7266	4.2357	4.2357	8.5711	7.7718	7.7718
C4	2.5509	1.5254	3.9168		5.1043	1.5253	6.4343	2.5526	7.6495	3.9135	2.7778	2.7778	2.1551	2.1551	4.2014	4.2014	1.0998	1.0998	5.2235	5.2235	2.1555	2.1555	6.6091	6.6091	2.7773	2.7773	8.5711	7.7718	7.7718	4.7266	4.2357	4.2357
C5	2.5534	3.9184	1.5253	5.1043		6.4358	1.5256	7.6569	2.5452	8.9661	2.7812	2.7812	4.2030	4.2030	2.1544	2.1544	5.2210	5.2210	1.0999	1.0999	6.6152	6.6152	2.1529	2.1529	7.7329	7.7329	3.4996	2.8128	2.8128	9.8284	9.1361	9.1361
C6	3.9184	2.5534	5.1043	1.5253	6.4358		7.6569	1.5256	8.9661	2.5452	4.2030	4.2030	2.7812	2.7812	5.2210	5.2210	2.1544	2.1544	6.6152	6.6152	1.0999	1.0999	7.7329	7.7329	2.1529	2.1529	9.8284	9.1361	9.1361	3.4996	2.8128	2.8128
C7	3.9196	5.1035	2.5526	6.4343	1.5256	7.6569		8.9717	1.5241	10.2020	4.2058	4.2058	5.2198	5.2198	2.7790	2.7790	6.6116	6.6116	2.1544	2.1544	7.7372	7.7372	1.0987	1.0987	9.0973	9.0973	2.1801	2.1743	2.1743	11.1188	10.3048	10.3048
C8	5.1035	3.9196	6.4343	2.5526	7.6569	1.5256	8.9717		10.2020	1.5241	5.2198	5.2198	4.2058	4.2058	6.6116	6.6116	2.7790	2.7790	7.7372	7.7372	2.1544	2.1544	9.0973	9.0973	1.0987	1.0987	11.1188	10.3048	10.3048	2.1801	2.1743	2.1743
C9	5.0985	6.4286	3.9135	7.6495	2.5452	8.9661	1.5241	10.2020		11.5030	5.2160	5.2160	6.6063	6.6063	4.2000	4.2000	7.7272	7.7272	2.7695	2.7695	9.0967	9.0967	2.1568	2.1568	10.2582	10.2582	1.0948	1.0961	1.0961	12.3732	11.6460	11.6460
C10	6.4286	5.0985	7.6495	3.9135	8.9661	2.5452	10.2020	1.5241	11.5030		6.6063	6.6063	5.2160	5.2160	7.7272	7.7272	4.2000	4.2000	9.0967	9.0967	2.7695	2.7695	10.2582	10.2582	2.1568	2.1568	12.3732	11.6460	11.6460	1.0948	1.0961	1.0961
H11	1.0998	2.1550	2.1551	2.7778	2.7812	4.2030	4.2058	5.2198	5.2160	6.6063		1.7562	2.5091	3.0627	3.0625	2.5090	3.0960	2.5498	2.5561	3.1012	4.3969	4.7346	4.7330	4.3955	5.3938	5.1001	6.1967	5.1435	5.4368	7.3774	6.7677	6.9933
H12	1.0998	2.1550	2.1551	2.7778	2.7812	4.2030	4.2058	5.2198	5.2160	6.6063	1.7562		3.0627	2.5091	2.5090	3.0625	2.5498	3.0960	3.1012	2.5561	4.7346	4.3969	4.3955	4.7330	5.1001	5.3938	6.1967	5.4368	5.1435	7.3774	6.9933	6.7677
H13	2.1550	1.0998	2.7778	2.1551	4.2030	2.7812	5.2198	4.2058	6.6063	5.2160	2.5091	3.0627		1.7562	3.0960	2.5498	3.0625	2.5090	4.3969	4.7346	2.5561	3.1012	5.3938	5.1001	4.7330	4.3955	7.3774	6.7677	6.9933	6.1967	5.1435	5.4368
H14	2.1550	1.0998	2.7778	2.1551	4.2030	2.7812	5.2198	4.2058	6.6063	5.2160	3.0627	2.5091	1.7562		2.5498	3.0960	2.5090	3.0625	4.7346	4.3969	3.1012	2.5561	5.1001	5.3938	4.3955	4.7330	7.3774	6.9933	6.7677	6.1967	5.4368	5.1435
H15	2.1546	2.7770	1.0998	4.2014	2.1544	5.2210	2.7790	6.6116	4.2000	7.7272	3.0625	2.5090	3.0960	2.5498		1.7560	4.3929	4.7309	3.0628	2.5094	5.3994	5.1059	2.5503	3.0960	6.7326	6.9577	4.8826	4.7618	4.4240	8.6882	7.8924	7.6933
H16	2.1546	2.7770	1.0998	4.2014	2.1544	5.2210	2.7790	6.6116	4.2000	7.7272	2.5090	3.0625	2.5498	3.0960	1.7560		4.7309	4.3929	2.5094	3.0628	5.1059	5.3994	3.0960	2.5503	6.9577	6.7326	4.8826	4.4240	4.7618	8.6882	7.6933	7.8924
H17	2.7770	2.1546	4.2014	1.0998	5.2210	2.1544	6.6116	2.7790	7.7272	4.2000	3.0960	2.5498	3.0625	2.5090	4.3929	4.7309		1.7560	5.3994	5.1059	3.0628	2.5094	6.7326	6.9577	2.5503	3.0960	8.6882	7.8924	7.6933	4.8826	4.7618	4.4240
H18	2.7770	2.1546	4.2014	1.0998	5.2210	2.1544	6.6116	2.7790	7.7272	4.2000	2.5498	3.0960	2.5090	3.0625	4.7309	4.3929	1.7560		5.1059	5.3994	2.5094	3.0628	6.9577	6.7326	3.0960	2.5503	8.6882	7.6933	7.8924	4.8826	4.4240	4.7618
H19	2.7816	4.2055	2.1555	5.2235	1.0999	6.6152	2.1544	7.7372	2.7695	9.0967	2.5561	3.1012	4.3969	4.7346	3.0628	2.5094	5.3994	5.1059		1.7561	6.7407	6.9656	3.0604	2.5069	7.8548	7.6562	3.7766	2.5874	3.1302	9.9061	9.2267	9.3934
H20	2.7816	4.2055	2.1555	5.2235	1.0999	6.6152	2.1544	7.7372	2.7695	9.0967	3.1012	2.5561	4.7346	4.3969	2.5094	3.0628	5.1059	5.3994	1.7561		6.9656	6.7407	2.5069	3.0604	7.6562	7.8548	3.7766	3.1302	2.5874	9.9061	9.3934	9.2267
H21	4.2055	2.7816	5.2235	2.1555	6.6152	1.0999	7.7372	2.1544	9.0967	2.7695	4.3969	4.7346	2.5561	3.1012	5.3994	5.1059	3.0628	2.5094	6.7407	6.9656		1.7561	7.8548	7.6562	3.0604	2.5069	9.9061	9.2267	9.3934	3.7766	2.5874	3.1302
H22	4.2055	2.7816	5.2235	2.1555	6.6152	1.0999	7.7372	2.1544	9.0967	2.7695	4.7346	4.3969	3.1012	2.5561	5.1059	5.3994	2.5094	3.0628	6.9656	6.7407	1.7561		7.6562	7.8548	2.5069	3.0604	9.9061	9.3934	9.2267	3.7766	3.1302	2.5874
H23	4.2023	5.2179	2.7773	6.6091	2.1529	7.7329	1.0987	9.0973	2.1568	10.2582	4.7330	4.3955	5.3938	5.1001	2.5503	3.0960	6.7326	6.9577	3.0604	2.5069	7.8548	7.6562		1.7547	9.1851	9.3512	2.5022	3.0762	2.5223	11.2070	10.3938	10.2436
H24	4.2023	5.2179	2.7773	6.6091	2.1529	7.7329	1.0987	9.0973	2.1568	10.2582	4.3955	4.7330	5.1001	5.3938	3.0960	2.5503	6.9577	6.7326	2.5069	3.0604	7.6562	7.8548	1.7547		9.3512	9.1851	2.5022	2.5223	3.0762	11.2070	10.2436	10.3938
H25	5.2179	4.2023	6.6091	2.7773	7.7329	2.1529	9.0973	1.0987	10.2582	2.1568	5.3938	5.1001	4.7330	4.3955	6.7326	6.9577	2.5503	3.0960	7.8548	7.6562	3.0604	2.5069	9.1851	9.3512		1.7547	11.2070	10.3938	10.2436	2.5022	3.0762	2.5223
H26	5.2179	4.2023	6.6091	2.7773	7.7329	2.1529	9.0973	1.0987	10.2582	2.1568	5.1001	5.3938	4.3955	4.7330	6.9577	6.7326	3.0960	2.5503	7.6562	7.8548	2.5069	3.0604	9.3512	9.1851	1.7547		11.2070	10.2436	10.3938	2.5022	2.5223	3.0762
H27	6.0299	7.2759	4.7266	8.5711	3.4996	9.8284	2.1801	11.1188	1.0948	12.3732	6.1967	6.1967	7.3774	7.3774	4.8826	4.8826	8.6882	8.6882	3.7766	3.7766	9.9061	9.9061	2.5022	2.5022	11.2070	11.2070		1.7687	1.7687	13.2766	12.4771	12.4771
H28	5.2586	6.6469	4.2357	7.7718	2.8128	9.1361	2.1743	10.3048	1.0961	11.6460	5.1435	5.4368	6.7677	6.9933	4.7618	4.4240	7.8924	7.6933	2.5874	3.1302	9.2267	9.3934	3.0762	2.5223	10.3938	10.2436	1.7687		1.7672	12.4771	11.7566	11.8887
H29	5.2586	6.6469	4.2357	7.7718	2.8128	9.1361	2.1743	10.3048	1.0961	11.6460	5.4368	5.1435	6.9933	6.7677	4.4240	4.7618	7.6933	7.8924	3.1302	2.5874	9.3934	9.2267	2.5223	3.0762	10.2436	10.3938	1.7687	1.7672		12.4771	11.8887	11.7566
H30	7.2759	6.0299	8.5711	4.7266	9.8284	3.4996	11.1188	2.1801	12.3732	1.0948	7.3774	7.3774	6.1967	6.1967	8.6882	8.6882	4.8826	4.8826	9.9061	9.9061	3.7766	3.7766	11.2070	11.2070	2.5022	2.5022	13.2766	12.4771	12.4771		1.7687	1.7687
H31	6.6469	5.2586	7.7718	4.2357	9.1361	2.8128	10.3048	2.1743	11.6460	1.0961	6.7677	6.9933	5.1435	5.4368	7.8924	7.6933	4.7618	4.4240	9.2267	9.3934	2.5874	3.1302	10.3938	10.2436	3.0762	2.5223	12.4771	11.7566	11.8887	1.7687		1.7672
H32	6.6469	5.2586	7.7718	4.2357	9.1361	2.8128	10.3048	2.1743	11.6460	1.0961	6.9933	6.7677	5.4368	5.1435	7.6933	7.8924	4.4240	4.7618	9.3934	9.2267	3.1302	2.5874	10.2436	10.3938	2.5223	3.0762	12.4771	11.8887	11.7566	1.7687	1.7672

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.474		C1	C2	H13	109.276
C1	C2	H14	109.276		C1	C3	C5	113.651
C1	C3	H15	109.242		C1	C3	H16	109.242
C2	C1	C3	113.474		C2	C1	H11	109.276
C2	C1	H12	109.276		C2	C4	C6	113.651
C2	C4	H17	109.242		C2	C4	H18	109.242
C3	C1	H11	109.288		C3	C1	H12	109.288
C3	C5	C7	113.581		C3	C5	H19	109.313
C3	C5	H20	109.313		C4	C2	H13	109.288
C4	C2	H14	109.288		C4	C6	C8	113.581
C4	C6	H21	109.313		C4	C6	H22	109.313
C5	C3	H15	109.240		C5	C3	H16	109.240
C5	C7	C9	113.139		C5	C7	H23	109.164
C5	C7	H24	109.164		C6	C4	H17	109.240
C6	C4	H18	109.240		C6	C8	C10	113.139
C6	C8	H25	109.164		C6	C8	H26	109.164
C7	C5	H19	109.210		C7	C5	H20	109.210
C7	C9	H27	111.655		C7	C9	H28	111.106
C7	C9	H29	111.106		C8	C6	H21	109.210
C8	C6	H22	109.210		C8	C10	H30	111.655
C8	C10	H31	111.106		C8	C10	H32	111.106
C9	C7	H23	109.570		C9	C7	H24	109.570
C10	C8	H25	109.570		C10	C8	H26	109.570
H11	C1	H12	105.965		H13	C2	H14	105.965
H15	C3	H16	105.938		H17	C4	H18	105.938
H19	C5	H20	105.930		H21	C6	H22	105.930
H23	C7	H24	105.983		H25	C8	H26	105.983
H27	C9	H28	107.667		H27	C9	H29	107.667
H28	C9	H29	107.445		H30	C10	H31	107.667
H30	C10	H32	107.667		H31	C10	H32	107.445

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.211
2	C	-0.211
3	C	-0.280
4	C	-0.280
5	C	-0.368
6	C	-0.368
7	C	-0.188
8	C	-0.188
9	C	-0.704
10	C	-0.704
11	H	0.158
12	H	0.158
13	H	0.158
14	H	0.158
15	H	0.157
16	H	0.157
17	H	0.157
18	H	0.157
19	H	0.157
20	H	0.157
21	H	0.157
22	H	0.157
23	H	0.159
24	H	0.159
25	H	0.159
26	H	0.159
27	H	0.163
28	H	0.163
29	H	0.163
30	H	0.163
31	H	0.163
32	H	0.163

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 -69.508 -0.035 0.000 y -0.035 -71.055 0.000 z 0.000 0.000 -67.469

Traceless   x y z x -0.246 -0.035 0.000 y -0.035 -2.567 0.000 z 0.000 0.000 2.813

Polar 3z2-r2 5.625 x2-y2 1.547 xy -0.035 xz 0.000 yz 0.000

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

	x	y	z
x	17.811	-2.698	0.000
y	-2.698	20.810	0.000
z	0.000	0.000	14.946

<r²> (average value of r²) Ų

<r2>	1256.205
(<r2>)1/2	35.443