All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at HSEh1PBE/TZVP

	hartrees
Energy at 0K	-393.997603
Energy at 298.15K	-394.021360
HF Energy	-393.997603
Nuclear repulsion energy	519.603481

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/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	3121	2997	0.00
2	Ag	3043	2922	0.00
3	Ag	3035	2914	0.00
4	Ag	3024	2904	0.00
5	Ag	3019	2898	0.00
6	Ag	3017	2897	0.00
7	Ag	1509	1449	0.00
8	Ag	1499	1439	0.00
9	Ag	1488	1429	0.00
10	Ag	1485	1426	0.00
11	Ag	1481	1422	0.00
12	Ag	1414	1358	0.00
13	Ag	1410	1353	0.00
14	Ag	1404	1348	0.00
15	Ag	1351	1297	0.00
16	Ag	1275	1225	0.00
17	Ag	1167	1120	0.00
18	Ag	1096	1052	0.00
19	Ag	1091	1047	0.00
20	Ag	1049	1007	0.00
21	Ag	1038	997	0.00
22	Ag	905	869	0.00
23	Ag	506	486	0.00
24	Ag	359	345	0.00
25	Ag	226	217	0.00
26	Ag	134	129	0.00
27	Au	3115	2990	118.33
28	Au	3086	2963	179.50
29	Au	3073	2950	4.07
30	Au	3054	2932	0.14
31	Au	3041	2920	0.08
32	Au	1497	1437	17.65
33	Au	1340	1287	0.03
34	Au	1333	1279	0.98
35	Au	1296	1244	0.13
36	Au	1226	1177	0.03
37	Au	1054	1012	0.12
38	Au	931	894	0.61
39	Au	805	773	0.85
40	Au	741	712	1.40
41	Au	733	704	8.05
42	Au	250	240	0.00
43	Au	154	148	0.00
44	Au	128	122	0.00
45	Au	56	53	0.01
46	Au	31	30	0.00
47	Bg	3115	2990	0.00
48	Bg	3080	2957	0.00
49	Bg	3064	2941	0.00
50	Bg	3046	2925	0.00
51	Bg	3039	2918	0.00
52	Bg	1497	1437	0.00
53	Bg	1341	1287	0.00
54	Bg	1328	1275	0.00
55	Bg	1322	1269	0.00
56	Bg	1262	1211	0.00
57	Bg	1205	1157	0.00
58	Bg	997	958	0.00
59	Bg	865	830	0.00
60	Bg	763	733	0.00
61	Bg	734	705	0.00
62	Bg	249	239	0.00
63	Bg	162	156	0.00
64	Bg	107	103	0.00
65	Bg	77	74	0.00
66	Bu	3121	2997	76.50
67	Bu	3043	2922	98.30
68	Bu	3037	2916	198.14
69	Bu	3031	2910	14.48
70	Bu	3019	2899	3.53
71	Bu	3017	2896	0.27
72	Bu	1512	1452	22.72
73	Bu	1505	1445	2.53
74	Bu	1493	1434	1.33
75	Bu	1484	1425	0.46
76	Bu	1481	1422	0.01
77	Bu	1414	1357	1.22
78	Bu	1410	1354	8.09
79	Bu	1383	1328	0.56
80	Bu	1314	1261	0.65
81	Bu	1236	1187	0.17
82	Bu	1123	1078	7.14
83	Bu	1095	1052	0.27
84	Bu	1072	1029	0.50
85	Bu	1009	969	0.00
86	Bu	913	877	4.45
87	Bu	476	457	0.04
88	Bu	404	388	0.11
89	Bu	240	231	0.00
90	Bu	56	54	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66611.8 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 63954.0 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/TZVP

A	B	C
0.28611	0.00852	0.00840

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

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.761	0.000
C2	-0.003	-0.761	0.000
C3	-1.391	1.371	0.000
C4	1.391	-1.371	0.000
C5	-1.391	2.893	0.000
C6	1.391	-2.893	0.000
C7	-2.786	3.501	0.000
C8	2.786	-3.501	0.000
C9	-2.774	5.022	0.000
C10	2.774	-5.022	0.000
H11	0.556	1.121	0.876
H12	0.556	1.121	-0.876
H13	-0.556	-1.121	0.876
H14	-0.556	-1.121	-0.876
H15	-1.944	1.010	-0.876
H16	-1.944	1.010	0.876
H17	1.944	-1.010	-0.876
H18	1.944	-1.010	0.876
H19	-0.839	3.256	0.876
H20	-0.839	3.256	-0.876
H21	0.839	-3.256	0.876
H22	0.839	-3.256	-0.876
H23	-3.337	3.138	-0.875
H24	-3.337	3.138	0.875
H25	3.337	-3.138	-0.875
H26	3.337	-3.138	0.875
H27	-3.787	5.433	0.000
H28	-2.258	5.412	0.882
H29	-2.258	5.412	-0.882
H30	3.787	-5.433	0.000
H31	2.258	-5.412	0.882
H32	2.258	-5.412	-0.882

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		1.5218	1.5217	2.5444	2.5472	3.9087	3.9100	5.0906	5.0862	6.4128	1.0972	1.0972	2.1500	2.1500	2.1495	2.1495	2.7698	2.7698	2.7750	2.7750	4.1953	4.1953	4.1917	4.1917	5.2043	5.2043	6.0158	5.2457	5.2457	7.2584	6.6305	6.6305
C2	1.5218		2.5444	1.5217	3.9087	2.5472	5.0906	3.9100	6.4128	5.0862	2.1500	2.1500	1.0972	1.0972	2.7698	2.7698	2.1495	2.1495	4.1953	4.1953	2.7750	2.7750	5.2043	5.2043	4.1917	4.1917	7.2584	6.6305	6.6305	6.0158	5.2457	5.2457
C3	1.5217	2.5444		3.9069	1.5216	5.0917	2.5462	6.4182	3.9039	7.6306	2.1501	2.1501	2.7708	2.7708	1.0973	1.0973	4.1907	4.1907	2.1504	2.1504	5.2107	5.2107	2.7701	2.7701	6.5921	6.5921	4.7156	4.2252	4.2252	8.5505	7.7525	7.7525
C4	2.5444	1.5217	3.9069		5.0917	1.5216	6.4182	2.5462	7.6306	3.9039	2.7708	2.7708	2.1501	2.1501	4.1907	4.1907	1.0973	1.0973	5.2107	5.2107	2.1504	2.1504	6.5921	6.5921	2.7701	2.7701	8.5505	7.7525	7.7525	4.7156	4.2252	4.2252
C5	2.5472	3.9087	1.5216	5.0917		6.4200	1.5219	7.6379	2.5390	8.9441	2.7748	2.7748	4.1926	4.1926	2.1494	2.1494	5.2080	5.2080	1.0974	1.0974	6.5991	6.5991	2.1477	2.1477	7.7132	7.7132	3.4916	2.8058	2.8058	9.8048	9.1136	9.1136
C6	3.9087	2.5472	5.0917	1.5216	6.4200		7.6379	1.5219	8.9441	2.5390	4.1926	4.1926	2.7748	2.7748	5.2080	5.2080	2.1494	2.1494	6.5991	6.5991	1.0974	1.0974	7.7132	7.7132	2.1477	2.1477	9.8048	9.1136	9.1136	3.4916	2.8058	2.8058
C7	3.9100	5.0906	2.5462	6.4182	1.5219	7.6379		8.9493	1.5206	10.1768	4.1959	4.1959	5.2065	5.2065	2.7721	2.7721	6.5951	6.5951	2.1494	2.1494	7.7180	7.7180	1.0962	1.0962	9.0742	9.0742	2.1755	2.1693	2.1693	11.0918	10.2792	10.2792
C8	5.0906	3.9100	6.4182	2.5462	7.6379	1.5219	8.9493		10.1768	1.5206	5.2065	5.2065	4.1959	4.1959	6.5951	6.5951	2.7721	2.7721	7.7180	7.7180	2.1494	2.1494	9.0742	9.0742	1.0962	1.0962	11.0918	10.2792	10.2792	2.1755	2.1693	2.1693
C9	5.0862	6.4128	3.9039	7.6306	2.5390	8.9441	1.5206	10.1768		11.4748	5.2036	5.2036	6.5899	6.5899	4.1898	4.1898	7.7081	7.7081	2.7628	2.7628	9.0744	9.0744	2.1522	2.1522	10.2324	10.2324	1.0926	1.0938	1.0938	12.3434	11.6173	11.6173
C10	6.4128	5.0862	7.6306	3.9039	8.9441	2.5390	10.1768	1.5206	11.4748		6.5899	6.5899	5.2036	5.2036	7.7081	7.7081	4.1898	4.1898	9.0744	9.0744	2.7628	2.7628	10.2324	10.2324	2.1522	2.1522	12.3434	11.6173	11.6173	1.0926	1.0938	1.0938
H11	1.0972	2.1500	2.1501	2.7708	2.7748	4.1926	4.1959	5.2065	5.2036	6.5899		1.7522	2.5034	3.0557	3.0554	2.5032	3.0882	2.5431	2.5501	3.0940	4.3862	4.7232	4.7216	4.3847	5.3796	5.0865	6.1825	5.1310	5.4238	7.3595	6.7508	6.9759
H12	1.0972	2.1500	2.1501	2.7708	2.7748	4.1926	4.1959	5.2065	5.2036	6.5899	1.7522		3.0557	2.5034	2.5032	3.0554	2.5431	3.0882	3.0940	2.5501	4.7232	4.3862	4.3847	4.7216	5.0865	5.3796	6.1825	5.4238	5.1310	7.3595	6.9759	6.7508
H13	2.1500	1.0972	2.7708	2.1501	4.1926	2.7748	5.2065	4.1959	6.5899	5.2036	2.5034	3.0557		1.7522	3.0882	2.5431	3.0554	2.5032	4.3862	4.7232	2.5501	3.0940	5.3796	5.0865	4.7216	4.3847	7.3595	6.7508	6.9759	6.1825	5.1310	5.4238
H14	2.1500	1.0972	2.7708	2.1501	4.1926	2.7748	5.2065	4.1959	6.5899	5.2036	3.0557	2.5034	1.7522		2.5431	3.0882	2.5032	3.0554	4.7232	4.3862	3.0940	2.5501	5.0865	5.3796	4.3847	4.7216	7.3595	6.9759	6.7508	6.1825	5.4238	5.1310
H15	2.1495	2.7698	1.0973	4.1907	2.1494	5.2080	2.7721	6.5951	4.1898	7.7081	3.0554	2.5032	3.0882	2.5431		1.7519	4.3818	4.7190	3.0556	2.5035	5.3861	5.0932	2.5435	3.0881	6.7154	6.9400	4.8712	4.7503	4.4131	8.6673	7.8728	7.6741
H16	2.1495	2.7698	1.0973	4.1907	2.1494	5.2080	2.7721	6.5951	4.1898	7.7081	2.5032	3.0554	2.5431	3.0882	1.7519		4.7190	4.3818	2.5035	3.0556	5.0932	5.3861	3.0881	2.5435	6.9400	6.7154	4.8712	4.4131	4.7503	8.6673	7.6741	7.8728
H17	2.7698	2.1495	4.1907	1.0973	5.2080	2.1494	6.5951	2.7721	7.7081	4.1898	3.0882	2.5431	3.0554	2.5032	4.3818	4.7190		1.7519	5.3861	5.0932	3.0556	2.5035	6.7154	6.9400	2.5435	3.0881	8.6673	7.8728	7.6741	4.8712	4.7503	4.4131
H18	2.7698	2.1495	4.1907	1.0973	5.2080	2.1494	6.5951	2.7721	7.7081	4.1898	2.5431	3.0882	2.5032	3.0554	4.7190	4.3818	1.7519		5.0932	5.3861	2.5035	3.0556	6.9400	6.7154	3.0881	2.5435	8.6673	7.6741	7.8728	4.8712	4.4131	4.7503
H19	2.7750	4.1953	2.1504	5.2107	1.0974	6.5991	2.1494	7.7180	2.7628	9.0744	2.5501	3.0940	4.3862	4.7232	3.0556	2.5035	5.3861	5.0932		1.7520	6.7244	6.9489	3.0532	2.5010	7.8349	7.6367	3.7681	2.5809	3.1226	9.8824	9.2041	9.3704
H20	2.7750	4.1953	2.1504	5.2107	1.0974	6.5991	2.1494	7.7180	2.7628	9.0744	3.0940	2.5501	4.7232	4.3862	2.5035	3.0556	5.0932	5.3861	1.7520		6.9489	6.7244	2.5010	3.0532	7.6367	7.8349	3.7681	3.1226	2.5809	9.8824	9.3704	9.2041
H21	4.1953	2.7750	5.2107	2.1504	6.5991	1.0974	7.7180	2.1494	9.0744	2.7628	4.3862	4.7232	2.5501	3.0940	5.3861	5.0932	3.0556	2.5035	6.7244	6.9489		1.7520	7.8349	7.6367	3.0532	2.5010	9.8824	9.2041	9.3704	3.7681	2.5809	3.1226
H22	4.1953	2.7750	5.2107	2.1504	6.5991	1.0974	7.7180	2.1494	9.0744	2.7628	4.7232	4.3862	3.0940	2.5501	5.0932	5.3861	2.5035	3.0556	6.9489	6.7244	1.7520		7.6367	7.8349	2.5010	3.0532	9.8824	9.3704	9.2041	3.7681	3.1226	2.5809
H23	4.1917	5.2043	2.7701	6.5921	2.1477	7.7132	1.0962	9.0742	2.1522	10.2324	4.7216	4.3847	5.3796	5.0865	2.5435	3.0881	6.7154	6.9400	3.0532	2.5010	7.8349	7.6367		1.7506	9.1614	9.3271	2.4972	3.0694	2.5168	11.1794	10.3675	10.2176
H24	4.1917	5.2043	2.7701	6.5921	2.1477	7.7132	1.0962	9.0742	2.1522	10.2324	4.3847	4.7216	5.0865	5.3796	3.0881	2.5435	6.9400	6.7154	2.5010	3.0532	7.6367	7.8349	1.7506		9.3271	9.1614	2.4972	2.5168	3.0694	11.1794	10.2176	10.3675
H25	5.2043	4.1917	6.5921	2.7701	7.7132	2.1477	9.0742	1.0962	10.2324	2.1522	5.3796	5.0865	4.7216	4.3847	6.7154	6.9400	2.5435	3.0881	7.8349	7.6367	3.0532	2.5010	9.1614	9.3271		1.7506	11.1794	10.3675	10.2176	2.4972	3.0694	2.5168
H26	5.2043	4.1917	6.5921	2.7701	7.7132	2.1477	9.0742	1.0962	10.2324	2.1522	5.0865	5.3796	4.3847	4.7216	6.9400	6.7154	3.0881	2.5435	7.6367	7.8349	2.5010	3.0532	9.3271	9.1614	1.7506		11.1794	10.2176	10.3675	2.4972	2.5168	3.0694
H27	6.0158	7.2584	4.7156	8.5505	3.4916	9.8048	2.1755	11.0918	1.0926	12.3434	6.1825	6.1825	7.3595	7.3595	4.8712	4.8712	8.6673	8.6673	3.7681	3.7681	9.8824	9.8824	2.4972	2.4972	11.1794	11.1794		1.7651	1.7651	13.2451	12.4468	12.4468
H28	5.2457	6.6305	4.2252	7.7525	2.8058	9.1136	2.1693	10.2792	1.0938	11.6173	5.1310	5.4238	6.7508	6.9759	4.7503	4.4131	7.8728	7.6741	2.5809	3.1226	9.2041	9.3704	3.0694	2.5168	10.3675	10.2176	1.7651		1.7636	12.4468	11.7275	11.8594
H29	5.2457	6.6305	4.2252	7.7525	2.8058	9.1136	2.1693	10.2792	1.0938	11.6173	5.4238	5.1310	6.9759	6.7508	4.4131	4.7503	7.6741	7.8728	3.1226	2.5809	9.3704	9.2041	2.5168	3.0694	10.2176	10.3675	1.7651	1.7636		12.4468	11.8594	11.7275
H30	7.2584	6.0158	8.5505	4.7156	9.8048	3.4916	11.0918	2.1755	12.3434	1.0926	7.3595	7.3595	6.1825	6.1825	8.6673	8.6673	4.8712	4.8712	9.8824	9.8824	3.7681	3.7681	11.1794	11.1794	2.4972	2.4972	13.2451	12.4468	12.4468		1.7651	1.7651
H31	6.6305	5.2457	7.7525	4.2252	9.1136	2.8058	10.2792	2.1693	11.6173	1.0938	6.7508	6.9759	5.1310	5.4238	7.8728	7.6741	4.7503	4.4131	9.2041	9.3704	2.5809	3.1226	10.3675	10.2176	3.0694	2.5168	12.4468	11.7275	11.8594	1.7651		1.7636
H32	6.6305	5.2457	7.7525	4.2252	9.1136	2.8058	10.2792	2.1693	11.6173	1.0938	6.9759	6.7508	5.4238	5.1310	7.6741	7.8728	4.4131	4.7503	9.3704	9.2041	3.1226	2.5809	10.2176	10.3675	2.5168	3.0694	12.4468	11.8594	11.7275	1.7651	1.7636

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.444		C1	C2	H13	109.283
C1	C2	H14	109.283		C1	C3	C5	113.650
C1	C3	H15	109.244		C1	C3	H16	109.244
C2	C1	C3	113.444		C2	C1	H11	109.283
C2	C1	H12	109.283		C2	C4	C6	113.650
C2	C4	H17	109.244		C2	C4	H18	109.244
C3	C1	H11	109.297		C3	C1	H12	109.297
C3	C5	C7	113.566		C3	C5	H19	109.317
C3	C5	H20	109.317		C4	C2	H13	109.297
C4	C2	H14	109.297		C4	C6	C8	113.566
C4	C6	H21	109.317		C4	C6	H22	109.317
C5	C3	H15	109.243		C5	C3	H16	109.243
C5	C7	C9	113.126		C5	C7	H23	109.150
C5	C7	H24	109.150		C6	C4	H17	109.243
C6	C4	H18	109.243		C6	C8	C10	113.126
C6	C8	H25	109.150		C6	C8	H26	109.150
C7	C5	H19	109.217		C7	C5	H20	109.217
C7	C9	H27	111.670		C7	C9	H28	111.094
C7	C9	H29	111.094		C8	C6	H21	109.217
C8	C6	H22	109.217		C8	C10	H30	111.670
C8	C10	H31	111.094		C8	C10	H32	111.094
C9	C7	H23	109.593		C9	C7	H24	109.593
C10	C8	H25	109.593		C10	C8	H26	109.593
H11	C1	H12	105.964		H13	C2	H14	105.964
H15	C3	H16	105.931		H17	C4	H18	105.931
H19	C5	H20	105.924		H21	C6	H22	105.924
H23	C7	H24	105.976		H25	C8	H26	105.976
H27	C9	H28	107.670		H27	C9	H29	107.670
H28	C9	H29	107.448		H30	C10	H31	107.670
H30	C10	H32	107.670		H31	C10	H32	107.448

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.216
2	C	-0.216
3	C	-0.207
4	C	-0.207
5	C	-0.226
6	C	-0.226
7	C	-0.188
8	C	-0.188
9	C	-0.361
10	C	-0.361
11	H	0.107
12	H	0.107
13	H	0.107
14	H	0.107
15	H	0.105
16	H	0.105
17	H	0.105
18	H	0.105
19	H	0.103
20	H	0.103
21	H	0.103
22	H	0.103
23	H	0.108
24	H	0.108
25	H	0.108
26	H	0.108
27	H	0.128
28	H	0.113
29	H	0.113
30	H	0.128
31	H	0.113
32	H	0.113

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 -69.303 0.014 0.000 y 0.014 -70.904 0.000 z 0.000 0.000 -67.278

Traceless   x y z x -0.212 0.014 0.000 y 0.014 -2.613 0.000 z 0.000 0.000 2.825

Polar 3z2-r2 5.651 x2-y2 1.601 xy 0.014 xz 0.000 yz 0.000

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

	x	y	z
x	17.972	-2.950	0.000
y	-2.950	21.193	0.000
z	0.000	0.000	15.407

<r²> (average value of r²) Ų

<r2>	1250.117
(<r2>)1/2	35.357