All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-389.264516
Energy at 298.15K	-389.287803
HF Energy	-389.264516
Nuclear repulsion energy	513.835385

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/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	3532	3119	0.00
2	Ag	3390	2994	0.00
3	Ag	3386	2990	0.00
4	Ag	3380	2985	0.00
5	Ag	3376	2982	0.00
6	Ag	3357	2965	0.00
7	Ag	1714	1513	0.00
8	Ag	1706	1506	0.00
9	Ag	1692	1494	0.00
10	Ag	1681	1485	0.00
11	Ag	1680	1484	0.00
12	Ag	1593	1406	0.00
13	Ag	1585	1400	0.00
14	Ag	1561	1378	0.00
15	Ag	1492	1317	0.00
16	Ag	1399	1236	0.00
17	Ag	1260	1113	0.00
18	Ag	1182	1044	0.00
19	Ag	1181	1043	0.00
20	Ag	1149	1015	0.00
21	Ag	1132	999	0.00
22	Ag	993	877	0.00
23	Ag	523	462	0.00
24	Ag	375	331	0.00
25	Ag	234	206	0.00
26	Ag	141	125	0.00
27	Au	3533	3120	6.40
28	Au	3509	3098	20.77
29	Au	3501	3092	1.28
30	Au	3490	3082	0.12
31	Au	3482	3075	0.02
32	Au	1702	1503	7.86
33	Au	1455	1285	0.00
34	Au	1451	1281	0.09
35	Au	1419	1253	0.03
36	Au	1352	1194	0.37
37	Au	1157	1021	0.29
38	Au	1018	899	1.10
39	Au	878	776	1.63
40	Au	800	707	2.97
41	Au	783	691	18.64
42	Au	244	216	0.00
43	Au	156	138	0.00
44	Au	125	111	0.00
45	Au	58	51	0.00
46	Au	31	27	0.00
47	Bg	3533	3120	0.00
48	Bg	3505	3096	0.00
49	Bg	3496	3087	0.00
50	Bg	3485	3078	0.00
51	Bg	3479	3072	0.00
52	Bg	1702	1503	0.00
53	Bg	1456	1286	0.00
54	Bg	1449	1280	0.00
55	Bg	1441	1273	0.00
56	Bg	1388	1226	0.00
57	Bg	1328	1172	0.00
58	Bg	1093	965	0.00
59	Bg	944	834	0.00
60	Bg	829	732	0.00
61	Bg	787	695	0.00
62	Bg	244	215	0.00
63	Bg	161	143	0.00
64	Bg	112	99	0.00
65	Bg	76	67	0.00
66	Bu	3532	3119	3.49
67	Bu	3391	2995	33.70
68	Bu	3389	2993	0.44
69	Bu	3383	2988	0.04
70	Bu	3378	2983	0.02
71	Bu	3357	2965	5.50
72	Bu	1715	1514	7.91
73	Bu	1711	1511	0.24
74	Bu	1699	1500	0.18
75	Bu	1685	1488	0.28
76	Bu	1680	1483	0.43
77	Bu	1593	1406	0.98
78	Bu	1578	1393	0.38
79	Bu	1532	1352	1.68
80	Bu	1446	1277	3.38
81	Bu	1354	1196	11.02
82	Bu	1227	1083	4.61
83	Bu	1183	1045	0.02
84	Bu	1165	1029	0.04
85	Bu	1105	976	0.14
86	Bu	1001	884	5.76
87	Bu	494	436	0.11
88	Bu	418	369	0.16
89	Bu	252	222	0.13
90	Bu	60	53	0.02

Unscaled Zero Point Vibrational Energy (zpe) 74333.7 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 65644.1 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 HSEh1PBE/STO-3G

A	B	C
0.27718	0.00834	0.00823

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.774	0.000
C2	-0.001	-0.774	0.000
C3	-1.432	1.363	0.000
C4	1.432	-1.363	0.000
C5	-1.432	2.912	0.000
C6	1.432	-2.912	0.000
C7	-2.865	3.500	0.000
C8	2.865	-3.500	0.000
C9	-2.865	5.044	0.000
C10	2.865	-5.044	0.000
H11	0.544	1.138	0.886
H12	0.544	1.138	-0.886
H13	-0.544	-1.138	0.886
H14	-0.544	-1.138	-0.886
H15	-1.975	0.999	-0.886
H16	-1.975	0.999	0.886
H17	1.975	-0.999	-0.886
H18	1.975	-0.999	0.886
H19	-0.889	3.276	0.886
H20	-0.889	3.276	-0.886
H21	0.889	-3.276	0.886
H22	0.889	-3.276	-0.886
H23	-3.407	3.133	-0.886
H24	-3.407	3.133	0.886
H25	3.407	-3.133	-0.886
H26	3.407	-3.133	0.886
H27	-3.892	5.433	0.000
H28	-2.350	5.431	0.889
H29	-2.350	5.431	-0.889
H30	3.892	-5.433	0.000
H31	2.350	-5.431	0.889
H32	2.350	-5.431	-0.889

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		1.5487	1.5487	2.5723	2.5731	3.9541	3.9547	5.1450	5.1420	6.4849	1.1012	1.1012	2.1770	2.1770	2.1769	2.1769	2.7978	2.7978	2.7994	2.7994	4.2406	4.2406	4.2380	4.2380	5.2589	5.2589	6.0704	5.2917	5.2917	7.3257	6.6946	6.6946
C2	1.5487		2.5723	1.5487	3.9541	2.5731	5.1450	3.9547	6.4849	5.1420	2.1770	2.1770	1.1012	1.1012	2.7978	2.7978	2.1769	2.1769	4.2406	4.2406	2.7994	2.7994	5.2589	5.2589	4.2380	4.2380	7.3257	6.6946	6.6946	6.0704	5.2917	5.2917
C3	1.5487	2.5723		3.9537	1.5485	5.1454	2.5727	6.4891	3.9498	7.7143	2.1771	2.1771	2.7979	2.7979	1.1012	1.1012	4.2391	4.2391	2.1771	2.1771	5.2627	5.2627	2.7963	2.7963	6.6644	6.6644	4.7552	4.2640	4.2640	8.6325	7.8265	7.8265
C4	2.5723	1.5487	3.9537		5.1454	1.5485	6.4891	2.5727	7.7143	3.9498	2.7979	2.7979	2.1771	2.1771	4.2391	4.2391	1.1012	1.1012	5.2627	5.2627	2.1771	2.1771	6.6644	6.6644	2.7963	2.7963	8.6325	7.8265	7.8265	4.7552	4.2640	4.2640
C5	2.5731	3.9541	1.5485	5.1454		6.4895	1.5489	7.7181	2.5689	9.0418	2.7993	2.7993	4.2395	4.2395	2.1767	2.1767	5.2618	5.2618	1.1012	1.1012	6.6682	6.6682	2.1757	2.1757	7.7936	7.7936	3.5221	2.8250	2.8250	9.8979	9.2031	9.2031
C6	3.9541	2.5731	5.1454	1.5485	6.4895		7.7181	1.5489	9.0418	2.5689	4.2395	4.2395	2.7993	2.7993	5.2618	5.2618	2.1767	2.1767	6.6682	6.6682	1.1012	1.1012	7.7936	7.7936	2.1757	2.1757	9.8979	9.2031	9.2031	3.5221	2.8250	2.8250
C7	3.9547	5.1450	2.5727	6.4891	1.5489	7.7181		9.0455	1.5441	10.2870	4.2408	4.2408	5.2611	5.2611	2.7982	2.7982	6.6670	6.6670	2.1769	2.1769	7.7969	7.7969	1.1011	1.1011	9.1715	9.1715	2.1887	2.1877	2.1877	11.1999	10.3801	10.3801
C8	5.1450	3.9547	6.4891	2.5727	7.7181	1.5489	9.0455		10.2870	1.5441	5.2611	5.2611	4.2408	4.2408	6.6670	6.6670	2.7982	2.7982	7.7969	7.7969	2.1769	2.1769	9.1715	9.1715	1.1011	1.1011	11.1999	10.3801	10.3801	2.1887	2.1877	2.1877
C9	5.1420	6.4849	3.9498	7.7143	2.5689	9.0418	1.5441	10.2870		11.6013	5.2595	5.2595	6.6623	6.6623	4.2352	4.2352	7.7927	7.7927	2.7951	2.7951	9.1708	9.1708	2.1745	2.1745	10.3433	10.3433	1.0978	1.0979	1.0979	12.4662	11.7351	11.7351
C10	6.4849	5.1420	7.7143	3.9498	9.0418	2.5689	10.2870	1.5441	11.6013		6.6623	6.6623	5.2595	5.2595	7.7927	7.7927	4.2352	4.2352	9.1708	9.1708	2.7951	2.7951	10.3433	10.3433	2.1745	2.1745	12.4662	11.7351	11.7351	1.0978	1.0979	1.0979
H11	1.1012	2.1770	2.1771	2.7979	2.7993	4.2395	4.2408	5.2611	5.2595	6.6623		1.7717	2.5231	3.0830	3.0831	2.5232	3.1230	2.5718	2.5743	3.1250	4.4279	4.7692	4.7677	4.4263	5.4385	5.1419	6.2374	5.1777	5.4734	7.4272	6.8129	7.0403
H12	1.1012	2.1770	2.1771	2.7979	2.7993	4.2395	4.2408	5.2611	5.2595	6.6623	1.7717		3.0830	2.5231	2.5232	3.0831	2.5718	3.1230	3.1250	2.5743	4.7692	4.4279	4.4263	4.7677	5.1419	5.4385	6.2374	5.4734	5.1777	7.4272	7.0403	6.8129
H13	2.1770	1.1012	2.7979	2.1771	4.2395	2.7993	5.2611	4.2408	6.6623	5.2595	2.5231	3.0830		1.7717	3.1230	2.5718	3.0831	2.5232	4.4279	4.7692	2.5743	3.1250	5.4385	5.1419	4.7677	4.4263	7.4272	6.8129	7.0403	6.2374	5.1777	5.4734
H14	2.1770	1.1012	2.7979	2.1771	4.2395	2.7993	5.2611	4.2408	6.6623	5.2595	3.0830	2.5231	1.7717		2.5718	3.1230	2.5232	3.0831	4.7692	4.4279	3.1250	2.5743	5.1419	5.4385	4.4263	4.7677	7.4272	7.0403	6.8129	6.2374	5.4734	5.1777
H15	2.1769	2.7978	1.1012	4.2391	2.1767	5.2618	2.7982	6.6670	4.2352	7.7927	3.0831	2.5232	3.1230	2.5718		1.7716	4.4267	4.7680	3.0830	2.5231	5.4425	5.1461	2.5700	3.1215	6.7853	7.0128	4.9107	4.7890	4.4480	8.7504	7.9501	7.7495
H16	2.1769	2.7978	1.1012	4.2391	2.1767	5.2618	2.7982	6.6670	4.2352	7.7927	2.5232	3.0831	2.5718	3.1230	1.7716		4.7680	4.4267	2.5231	3.0830	5.1461	5.4425	3.1215	2.5700	7.0128	6.7853	4.9107	4.4480	4.7890	8.7504	7.7495	7.9501
H17	2.7978	2.1769	4.2391	1.1012	5.2618	2.1767	6.6670	2.7982	7.7927	4.2352	3.1230	2.5718	3.0831	2.5232	4.4267	4.7680		1.7716	5.4425	5.1461	3.0830	2.5231	6.7853	7.0128	2.5700	3.1215	8.7504	7.9501	7.7495	4.9107	4.7890	4.4480
H18	2.7978	2.1769	4.2391	1.1012	5.2618	2.1767	6.6670	2.7982	7.7927	4.2352	2.5718	3.1230	2.5232	3.0831	4.7680	4.4267	1.7716		5.1461	5.4425	2.5231	3.0830	7.0128	6.7853	3.1215	2.5700	8.7504	7.7495	7.9501	4.9107	4.4480	4.7890
H19	2.7994	4.2406	2.1771	5.2627	1.1012	6.6682	2.1769	7.7969	2.7951	9.1708	2.5743	3.1250	4.4279	4.7692	3.0830	2.5231	5.4425	5.1461		1.7716	6.7898	7.0171	3.0820	2.5219	7.9169	7.7161	3.8013	2.6034	3.1508	9.9743	9.2905	9.4585
H20	2.7994	4.2406	2.1771	5.2627	1.1012	6.6682	2.1769	7.7969	2.7951	9.1708	3.1250	2.5743	4.7692	4.4279	2.5231	3.0830	5.1461	5.4425	1.7716		7.0171	6.7898	2.5219	3.0820	7.7161	7.9169	3.8013	3.1508	2.6034	9.9743	9.4585	9.2905
H21	4.2406	2.7994	5.2627	2.1771	6.6682	1.1012	7.7969	2.1769	9.1708	2.7951	4.4279	4.7692	2.5743	3.1250	5.4425	5.1461	3.0830	2.5231	6.7898	7.0171		1.7716	7.9169	7.7161	3.0820	2.5219	9.9743	9.2905	9.4585	3.8013	2.6034	3.1508
H22	4.2406	2.7994	5.2627	2.1771	6.6682	1.1012	7.7969	2.1769	9.1708	2.7951	4.7692	4.4279	3.1250	2.5743	5.1461	5.4425	2.5231	3.0830	7.0171	6.7898	1.7716		7.7161	7.9169	2.5219	3.0820	9.9743	9.4585	9.2905	3.8013	3.1508	2.6034
H23	4.2380	5.2589	2.7963	6.6644	2.1757	7.7936	1.1011	9.1715	2.1745	10.3433	4.7677	4.4263	5.4385	5.1419	2.5700	3.1215	6.7853	7.0128	3.0820	2.5219	7.9169	7.7161		1.7715	9.2572	9.4252	2.5113	3.0897	2.5292	11.2884	10.4710	10.3195
H24	4.2380	5.2589	2.7963	6.6644	2.1757	7.7936	1.1011	9.1715	2.1745	10.3433	4.4263	4.7677	5.1419	5.4385	3.1215	2.5700	7.0128	6.7853	2.5219	3.0820	7.7161	7.9169	1.7715		9.4252	9.2572	2.5113	2.5292	3.0897	11.2884	10.3195	10.4710
H25	5.2589	4.2380	6.6644	2.7963	7.7936	2.1757	9.1715	1.1011	10.3433	2.1745	5.4385	5.1419	4.7677	4.4263	6.7853	7.0128	2.5700	3.1215	7.9169	7.7161	3.0820	2.5219	9.2572	9.4252		1.7715	11.2884	10.4710	10.3195	2.5113	3.0897	2.5292
H26	5.2589	4.2380	6.6644	2.7963	7.7936	2.1757	9.1715	1.1011	10.3433	2.1745	5.1419	5.4385	4.4263	4.7677	7.0128	6.7853	3.1215	2.5700	7.7161	7.9169	2.5219	3.0820	9.4252	9.2572	1.7715		11.2884	10.3195	10.4710	2.5113	2.5292	3.0897
H27	6.0704	7.3257	4.7552	8.6325	3.5221	9.8979	2.1887	11.1999	1.0978	12.4662	6.2374	6.2374	7.4272	7.4272	4.9107	4.9107	8.7504	8.7504	3.8013	3.8013	9.9743	9.9743	2.5113	2.5113	11.2884	11.2884		1.7795	1.7795	13.3654	12.5607	12.5607
H28	5.2917	6.6946	4.2640	7.8265	2.8250	9.2031	2.1877	10.3801	1.0979	11.7351	5.1777	5.4734	6.8129	7.0403	4.7890	4.4480	7.9501	7.7495	2.6034	3.1508	9.2905	9.4585	3.0897	2.5292	10.4710	10.3195	1.7795		1.7778	12.5607	11.8356	11.9684
H29	5.2917	6.6946	4.2640	7.8265	2.8250	9.2031	2.1877	10.3801	1.0979	11.7351	5.4734	5.1777	7.0403	6.8129	4.4480	4.7890	7.7495	7.9501	3.1508	2.6034	9.4585	9.2905	2.5292	3.0897	10.3195	10.4710	1.7795	1.7778		12.5607	11.9684	11.8356
H30	7.3257	6.0704	8.6325	4.7552	9.8979	3.5221	11.1999	2.1887	12.4662	1.0978	7.4272	7.4272	6.2374	6.2374	8.7504	8.7504	4.9107	4.9107	9.9743	9.9743	3.8013	3.8013	11.2884	11.2884	2.5113	2.5113	13.3654	12.5607	12.5607		1.7795	1.7795
H31	6.6946	5.2917	7.8265	4.2640	9.2031	2.8250	10.3801	2.1877	11.7351	1.0979	6.8129	7.0403	5.1777	5.4734	7.9501	7.7495	4.7890	4.4480	9.2905	9.4585	2.6034	3.1508	10.4710	10.3195	3.0897	2.5292	12.5607	11.8356	11.9684	1.7795		1.7778
H32	6.6946	5.2917	7.8265	4.2640	9.2031	2.8250	10.3801	2.1877	11.7351	1.0979	7.0403	6.8129	5.4734	5.1777	7.7495	7.9501	4.4480	4.7890	9.4585	9.2905	3.1508	2.6034	10.3195	10.4710	2.5292	3.0897	12.5607	11.9684	11.8356	1.7795	1.7778

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.293		C1	C2	H13	109.317
C1	C2	H14	109.317		C1	C3	C5	112.360
C1	C3	H15	109.310		C1	C3	H16	109.310
C2	C1	C3	112.293		C2	C1	H11	109.317
C2	C1	H12	109.317		C2	C4	C6	112.360
C2	C4	H17	109.310		C2	C4	H18	109.310
C3	C1	H11	109.328		C3	C1	H12	109.328
C3	C5	C7	112.322		C3	C5	H19	109.337
C3	C5	H20	109.337		C4	C2	H13	109.328
C4	C2	H14	109.328		C4	C6	C8	112.322
C4	C6	H21	109.337		C4	C6	H22	109.337
C5	C3	H15	109.305		C5	C3	H16	109.305
C5	C7	C9	112.311		C5	C7	H23	109.209
C5	C7	H24	109.209		C6	C4	H17	109.305
C6	C4	H18	109.305		C6	C8	C10	112.311
C6	C8	H25	109.209		C6	C8	H26	109.209
C7	C5	H19	109.297		C7	C5	H20	109.297
C7	C9	H27	110.744		C7	C9	H28	110.660
C7	C9	H29	110.660		C8	C6	H21	109.297
C8	C6	H22	109.297		C8	C10	H30	110.744
C8	C10	H31	110.660		C8	C10	H32	110.660
C9	C7	H23	109.435		C9	C7	H24	109.435
C10	C8	H25	109.435		C10	C8	H26	109.435
H11	C1	H12	107.122		H13	C2	H14	107.122
H15	C3	H16	107.108		H17	C4	H18	107.108
H19	C5	H20	107.112		H21	C6	H22	107.112
H23	C7	H24	107.104		H25	C8	H26	107.104
H27	C9	H28	108.276		H27	C9	H29	108.276
H28	C9	H29	108.131		H30	C10	H31	108.276
H30	C10	H32	108.276		H31	C10	H32	108.131

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.139
2	C	-0.139
3	C	-0.139
4	C	-0.139
5	C	-0.139
6	C	-0.139
7	C	-0.137
8	C	-0.137
9	C	-0.232
10	C	-0.232
11	H	0.070
12	H	0.070
13	H	0.070
14	H	0.070
15	H	0.070
16	H	0.070
17	H	0.070
18	H	0.070
19	H	0.070
20	H	0.070
21	H	0.070
22	H	0.070
23	H	0.071
24	H	0.071
25	H	0.071
26	H	0.071
27	H	0.076
28	H	0.075
29	H	0.075
30	H	0.076
31	H	0.075
32	H	0.075

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 -63.402 0.430 0.000 y 0.430 -64.334 0.000 z 0.000 0.000 -62.267

Traceless   x y z x -0.101 0.430 0.000 y 0.430 -1.500 0.000 z 0.000 0.000 1.601

Polar 3z2-r2 3.202 x2-y2 0.932 xy 0.430 xz 0.000 yz 0.000

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

	x	y	z
x	8.150	-1.288	0.000
y	-1.288	9.337	0.000
z	0.000	0.000	7.290

<r²> (average value of r²) Ų

<r2>	1272.101
(<r2>)1/2	35.667