All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-394.004494
Energy at 298.15K	-394.028268
HF Energy	-394.004494
Nuclear repulsion energy	520.005987

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/cc-pVTZ

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	3115	2994	0.00
2	Ag	3039	2921	0.00
3	Ag	3030	2912	0.00
4	Ag	3019	2902	0.00
5	Ag	3013	2896	0.00
6	Ag	3012	2894	0.00
7	Ag	1506	1448	0.00
8	Ag	1496	1437	0.00
9	Ag	1484	1426	0.00
10	Ag	1480	1423	0.00
11	Ag	1476	1419	0.00
12	Ag	1410	1355	0.00
13	Ag	1405	1351	0.00
14	Ag	1401	1346	0.00
15	Ag	1350	1297	0.00
16	Ag	1275	1225	0.00
17	Ag	1166	1120	0.00
18	Ag	1097	1054	0.00
19	Ag	1090	1048	0.00
20	Ag	1048	1007	0.00
21	Ag	1038	998	0.00
22	Ag	903	868	0.00
23	Ag	503	484	0.00
24	Ag	357	343	0.00
25	Ag	225	216	0.00
26	Ag	133	128	0.00
27	Au	3108	2987	115.00
28	Au	3079	2959	178.22
29	Au	3066	2946	4.03
30	Au	3047	2928	0.15
31	Au	3033	2915	0.09
32	Au	1494	1436	15.55
33	Au	1337	1285	0.00
34	Au	1331	1279	0.86
35	Au	1293	1242	0.11
36	Au	1225	1177	0.03
37	Au	1052	1011	0.11
38	Au	926	890	0.57
39	Au	801	770	0.86
40	Au	737	709	1.54
41	Au	730	702	8.65
42	Au	250	240	0.00
43	Au	158	152	0.00
44	Au	130	125	0.00
45	Au	58	56	0.01
46	Au	31	30	0.00
47	Bg	3108	2987	0.00
48	Bg	3073	2953	0.00
49	Bg	3057	2938	0.00
50	Bg	3039	2920	0.00
51	Bg	3031	2913	0.00
52	Bg	1494	1436	0.00
53	Bg	1338	1286	0.00
54	Bg	1327	1275	0.00
55	Bg	1319	1267	0.00
56	Bg	1259	1210	0.00
57	Bg	1204	1157	0.00
58	Bg	994	955	0.00
59	Bg	860	827	0.00
60	Bg	759	729	0.00
61	Bg	731	702	0.00
62	Bg	249	239	0.00
63	Bg	166	159	0.00
64	Bg	111	107	0.00
65	Bg	78	75	0.00
66	Bu	3115	2994	75.91
67	Bu	3039	2921	94.64
68	Bu	3032	2914	200.19
69	Bu	3026	2908	15.59
70	Bu	3014	2897	3.64
71	Bu	3011	2894	0.35
72	Bu	1509	1450	18.37
73	Bu	1501	1443	2.15
74	Bu	1489	1432	1.15
75	Bu	1480	1422	0.38
76	Bu	1477	1419	0.00
77	Bu	1410	1356	0.70
78	Bu	1406	1351	6.94
79	Bu	1381	1327	0.65
80	Bu	1312	1261	0.79
81	Bu	1236	1188	0.54
82	Bu	1121	1078	5.85
83	Bu	1095	1053	0.24
84	Bu	1071	1030	0.47
85	Bu	1009	970	0.00
86	Bu	911	876	4.30
87	Bu	473	454	0.05
88	Bu	402	386	0.12
89	Bu	239	229	0.01
90	Bu	56	54	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66481.3 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 63895.1 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/cc-pVTZ

A	B	C
0.28658	0.00853	0.00842

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

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	1.371	0.000
C4	1.390	-1.371	0.000
C5	-1.390	2.891	0.000
C6	1.390	-2.891	0.000
C7	-2.783	3.499	0.000
C8	2.783	-3.499	0.000
C9	-2.772	5.019	0.000
C10	2.772	-5.019	0.000
H11	0.557	1.120	0.875
H12	0.557	1.120	-0.875
H13	-0.557	-1.120	0.875
H14	-0.557	-1.120	-0.875
H15	-1.943	1.009	-0.875
H16	-1.943	1.009	0.875
H17	1.943	-1.009	-0.875
H18	1.943	-1.009	0.875
H19	-0.837	3.254	0.875
H20	-0.837	3.254	-0.875
H21	0.837	-3.254	0.875
H22	0.837	-3.254	-0.875
H23	-3.334	3.136	-0.874
H24	-3.334	3.136	0.874
H25	3.334	-3.136	-0.874
H26	3.334	-3.136	0.874
H27	-3.783	5.430	0.000
H28	-2.255	5.408	0.881
H29	-2.255	5.408	-0.881
H30	3.783	-5.430	0.000
H31	2.255	-5.408	0.881
H32	2.255	-5.408	-0.881

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		1.5206	1.5205	2.5425	2.5455	3.9059	3.9071	5.0867	5.0826	6.4080	1.0963	1.0963	2.1484	2.1484	2.1479	2.1479	2.7676	2.7676	2.7732	2.7732	4.1925	4.1925	4.1884	4.1884	5.2000	5.2000	6.0116	5.2415	5.2415	7.2532	6.6252	6.6252
C2	1.5206		2.5425	1.5205	3.9059	2.5455	5.0867	3.9071	6.4080	5.0826	2.1484	2.1484	1.0963	1.0963	2.7676	2.7676	2.1479	2.1479	4.1925	4.1925	2.7732	2.7732	5.2000	5.2000	4.1884	4.1884	7.2532	6.6252	6.6252	6.0116	5.2415	5.2415
C3	1.5205	2.5425		3.9039	1.5203	5.0881	2.5441	6.4133	3.9009	7.6251	2.1485	2.1485	2.7687	2.7687	1.0963	1.0963	4.1875	4.1875	2.1488	2.1488	5.2072	5.2072	2.7677	2.7677	6.5869	6.5869	4.7123	4.2216	4.2216	8.5444	7.7465	7.7465
C4	2.5425	1.5205	3.9039		5.0881	1.5203	6.4133	2.5441	7.6251	3.9009	2.7687	2.7687	2.1485	2.1485	4.1875	4.1875	1.0963	1.0963	5.2072	5.2072	2.1488	2.1488	6.5869	6.5869	2.7677	2.7677	8.5444	7.7465	7.7465	4.7123	4.2216	4.2216
C5	2.5455	3.9059	1.5203	5.0881		6.4155	1.5207	7.6322	2.5370	8.9376	2.7729	2.7729	4.1895	4.1895	2.1477	2.1477	5.2042	5.2042	1.0965	1.0965	6.5946	6.5946	2.1460	2.1460	7.7072	7.7072	3.4891	2.8032	2.8032	9.7979	9.1067	9.1067
C6	3.9059	2.5455	5.0881	1.5203	6.4155		7.6322	1.5207	8.9376	2.5370	4.1895	4.1895	2.7729	2.7729	5.2042	5.2042	2.1477	2.1477	6.5946	6.5946	1.0965	1.0965	7.7072	7.7072	2.1460	2.1460	9.7979	9.1067	9.1067	3.4891	2.8032	2.8032
C7	3.9071	5.0867	2.5441	6.4133	1.5207	7.6322		8.9424	1.5196	10.1692	4.1929	4.1929	5.2023	5.2023	2.7697	2.7697	6.5901	6.5901	2.1479	2.1479	7.7125	7.7125	1.0952	1.0952	9.0670	9.0670	2.1743	2.1675	2.1675	11.0837	10.2711	10.2711
C8	5.0867	3.9071	6.4133	2.5441	7.6322	1.5207	8.9424		10.1692	1.5196	5.2023	5.2023	4.1929	4.1929	6.5901	6.5901	2.7697	2.7697	7.7125	7.7125	2.1479	2.1479	9.0670	9.0670	1.0952	1.0952	11.0837	10.2711	10.2711	2.1743	2.1675	2.1675
C9	5.0826	6.4080	3.9009	7.6251	2.5370	8.9376	1.5196	10.1692		11.4663	5.2000	5.2000	6.5848	6.5848	4.1865	4.1865	7.7025	7.7025	2.7606	2.7606	9.0681	9.0681	2.1508	2.1508	10.2244	10.2244	1.0915	1.0928	1.0928	12.3345	11.6084	11.6084
C10	6.4080	5.0826	7.6251	3.9009	8.9376	2.5370	10.1692	1.5196	11.4663		6.5848	6.5848	5.2000	5.2000	7.7025	7.7025	4.1865	4.1865	9.0681	9.0681	2.7606	2.7606	10.2244	10.2244	2.1508	2.1508	12.3345	11.6084	11.6084	1.0915	1.0928	1.0928
H11	1.0963	2.1484	2.1485	2.7687	2.7729	4.1895	4.1929	5.2023	5.2000	6.5848		1.7498	2.5022	3.0534	3.0531	2.5020	3.0852	2.5411	2.5487	3.0915	4.3836	4.7199	4.7180	4.3818	5.3748	5.0822	6.1782	5.1271	5.4194	7.3542	6.7455	6.9703
H12	1.0963	2.1484	2.1485	2.7687	2.7729	4.1895	4.1929	5.2023	5.2000	6.5848	1.7498		3.0534	2.5022	2.5020	3.0531	2.5411	3.0852	3.0915	2.5487	4.7199	4.3836	4.3818	4.7180	5.0822	5.3748	6.1782	5.4194	5.1271	7.3542	6.9703	6.7455
H13	2.1484	1.0963	2.7687	2.1485	4.1895	2.7729	5.2023	4.1929	6.5848	5.2000	2.5022	3.0534		1.7498	3.0852	2.5411	3.0531	2.5020	4.3836	4.7199	2.5487	3.0915	5.3748	5.0822	4.7180	4.3818	7.3542	6.7455	6.9703	6.1782	5.1271	5.4194
H14	2.1484	1.0963	2.7687	2.1485	4.1895	2.7729	5.2023	4.1929	6.5848	5.2000	3.0534	2.5022	1.7498		2.5411	3.0852	2.5020	3.0531	4.7199	4.3836	3.0915	2.5487	5.0822	5.3748	4.3818	4.7180	7.3542	6.9703	6.7455	6.1782	5.4194	5.1271
H15	2.1479	2.7676	1.0963	4.1875	2.1477	5.2042	2.7697	6.5901	4.1865	7.7025	3.0531	2.5020	3.0852	2.5411		1.7495	4.3787	4.7153	3.0533	2.5024	5.3821	5.0898	2.5411	3.0848	6.7103	6.9344	4.8678	4.7462	4.4096	8.6611	7.8666	7.6682
H16	2.1479	2.7676	1.0963	4.1875	2.1477	5.2042	2.7697	6.5901	4.1865	7.7025	2.5020	3.0531	2.5411	3.0852	1.7495		4.7153	4.3787	2.5024	3.0533	5.0898	5.3821	3.0848	2.5411	6.9344	6.7103	4.8678	4.4096	4.7462	8.6611	7.6682	7.8666
H17	2.7676	2.1479	4.1875	1.0963	5.2042	2.1477	6.5901	2.7697	7.7025	4.1865	3.0852	2.5411	3.0531	2.5020	4.3787	4.7153		1.7495	5.3821	5.0898	3.0533	2.5024	6.7103	6.9344	2.5411	3.0848	8.6611	7.8666	7.6682	4.8678	4.7462	4.4096
H18	2.7676	2.1479	4.1875	1.0963	5.2042	2.1477	6.5901	2.7697	7.7025	4.1865	2.5411	3.0852	2.5020	3.0531	4.7153	4.3787	1.7495		5.0898	5.3821	2.5024	3.0533	6.9344	6.7103	3.0848	2.5411	8.6611	7.6682	7.8666	4.8678	4.4096	4.7462
H19	2.7732	4.1925	2.1488	5.2072	1.0965	6.5946	2.1479	7.7125	2.7606	9.0681	2.5487	3.0915	4.3836	4.7199	3.0533	2.5024	5.3821	5.0898		1.7496	6.7203	6.9444	3.0508	2.4997	7.8288	7.6309	3.7651	2.5784	3.1193	9.8756	9.1974	9.3634
H20	2.7732	4.1925	2.1488	5.2072	1.0965	6.5946	2.1479	7.7125	2.7606	9.0681	3.0915	2.5487	4.7199	4.3836	2.5024	3.0533	5.0898	5.3821	1.7496		6.9444	6.7203	2.4997	3.0508	7.6309	7.8288	3.7651	3.1193	2.5784	9.8756	9.3634	9.1974
H21	4.1925	2.7732	5.2072	2.1488	6.5946	1.0965	7.7125	2.1479	9.0681	2.7606	4.3836	4.7199	2.5487	3.0915	5.3821	5.0898	3.0533	2.5024	6.7203	6.9444		1.7496	7.8288	7.6309	3.0508	2.4997	9.8756	9.1974	9.3634	3.7651	2.5784	3.1193
H22	4.1925	2.7732	5.2072	2.1488	6.5946	1.0965	7.7125	2.1479	9.0681	2.7606	4.7199	4.3836	3.0915	2.5487	5.0898	5.3821	2.5024	3.0533	6.9444	6.7203	1.7496		7.6309	7.8288	2.4997	3.0508	9.8756	9.3634	9.1974	3.7651	3.1193	2.5784
H23	4.1884	5.2000	2.7677	6.5869	2.1460	7.7072	1.0952	9.0670	2.1508	10.2244	4.7180	4.3818	5.3748	5.0822	2.5411	3.0848	6.7103	6.9344	3.0508	2.4997	7.8288	7.6309		1.7484	9.1541	9.3195	2.4961	3.0671	2.5153	11.1709	10.3591	10.2093
H24	4.1884	5.2000	2.7677	6.5869	2.1460	7.7072	1.0952	9.0670	2.1508	10.2244	4.3818	4.7180	5.0822	5.3748	3.0848	2.5411	6.9344	6.7103	2.4997	3.0508	7.6309	7.8288	1.7484		9.3195	9.1541	2.4961	2.5153	3.0671	11.1709	10.2093	10.3591
H25	5.2000	4.1884	6.5869	2.7677	7.7072	2.1460	9.0670	1.0952	10.2244	2.1508	5.3748	5.0822	4.7180	4.3818	6.7103	6.9344	2.5411	3.0848	7.8288	7.6309	3.0508	2.4997	9.1541	9.3195		1.7484	11.1709	10.3591	10.2093	2.4961	3.0671	2.5153
H26	5.2000	4.1884	6.5869	2.7677	7.7072	2.1460	9.0670	1.0952	10.2244	2.1508	5.0822	5.3748	4.3818	4.7180	6.9344	6.7103	3.0848	2.5411	7.6309	7.8288	2.4997	3.0508	9.3195	9.1541	1.7484		11.1709	10.2093	10.3591	2.4961	2.5153	3.0671
H27	6.0116	7.2532	4.7123	8.5444	3.4891	9.7979	2.1743	11.0837	1.0915	12.3345	6.1782	6.1782	7.3542	7.3542	4.8678	4.8678	8.6611	8.6611	3.7651	3.7651	9.8756	9.8756	2.4961	2.4961	11.1709	11.1709		1.7635	1.7635	13.2357	12.4375	12.4375
H28	5.2415	6.6252	4.2216	7.7465	2.8032	9.1067	2.1675	10.2711	1.0928	11.6084	5.1271	5.4194	6.7455	6.9703	4.7462	4.4096	7.8666	7.6682	2.5784	3.1193	9.1974	9.3634	3.0671	2.5153	10.3591	10.2093	1.7635		1.7616	12.4375	11.7182	11.8499
H29	5.2415	6.6252	4.2216	7.7465	2.8032	9.1067	2.1675	10.2711	1.0928	11.6084	5.4194	5.1271	6.9703	6.7455	4.4096	4.7462	7.6682	7.8666	3.1193	2.5784	9.3634	9.1974	2.5153	3.0671	10.2093	10.3591	1.7635	1.7616		12.4375	11.8499	11.7182
H30	7.2532	6.0116	8.5444	4.7123	9.7979	3.4891	11.0837	2.1743	12.3345	1.0915	7.3542	7.3542	6.1782	6.1782	8.6611	8.6611	4.8678	4.8678	9.8756	9.8756	3.7651	3.7651	11.1709	11.1709	2.4961	2.4961	13.2357	12.4375	12.4375		1.7635	1.7635
H31	6.6252	5.2415	7.7465	4.2216	9.1067	2.8032	10.2711	2.1675	11.6084	1.0928	6.7455	6.9703	5.1271	5.4194	7.8666	7.6682	4.7462	4.4096	9.1974	9.3634	2.5784	3.1193	10.3591	10.2093	3.0671	2.5153	12.4375	11.7182	11.8499	1.7635		1.7616
H32	6.6252	5.2415	7.7465	4.2216	9.1067	2.8032	10.2711	2.1675	11.6084	1.0928	6.9703	6.7455	5.4194	5.1271	7.6682	7.8666	4.4096	4.7462	9.3634	9.1974	3.1193	2.5784	10.2093	10.3591	2.5153	3.0671	12.4375	11.8499	11.7182	1.7635	1.7616

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.453		C1	C2	H13	109.298
C1	C2	H14	109.298		C1	C3	C5	113.675
C1	C3	H15	109.254		C1	C3	H16	109.254
C2	C1	C3	113.453		C2	C1	H11	109.298
C2	C1	H12	109.298		C2	C4	C6	113.675
C2	C4	H17	109.254		C2	C4	H18	109.254
C3	C1	H11	109.312		C3	C1	H12	109.312
C3	C5	C7	113.565		C3	C5	H19	109.335
C3	C5	H20	109.335		C4	C2	H13	109.312
C4	C2	H14	109.312		C4	C6	C8	113.565
C4	C6	H21	109.335		C4	C6	H22	109.335
C5	C3	H15	109.253		C5	C3	H16	109.253
C5	C7	C9	113.119		C5	C7	H23	109.159
C5	C7	H24	109.159		C6	C4	H17	109.253
C6	C4	H18	109.253		C6	C8	C10	113.119
C6	C8	H25	109.159		C6	C8	H26	109.159
C7	C5	H19	109.233		C7	C5	H20	109.233
C7	C9	H27	111.711		C7	C9	H28	111.086
C7	C9	H29	111.086		C8	C6	H21	109.233
C8	C6	H22	109.233		C8	C10	H30	111.711
C8	C10	H31	111.086		C8	C10	H32	111.086
C9	C7	H23	109.616		C9	C7	H24	109.616
C10	C8	H25	109.616		C10	C8	H26	109.616
H11	C1	H12	105.892		H13	C2	H14	105.892
H15	C3	H16	105.856		H17	C4	H18	105.856
H19	C5	H20	105.852		H21	C6	H22	105.852
H23	C7	H24	105.919		H25	C8	H26	105.919
H27	C9	H28	107.675		H27	C9	H29	107.675
H28	C9	H29	107.412		H30	C10	H31	107.675
H30	C10	H32	107.675		H31	C10	H32	107.412

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.159
2	C	-0.159
3	C	-0.156
4	C	-0.156
5	C	-0.149
6	C	-0.149
7	C	-0.160
8	C	-0.160
9	C	-0.301
10	C	-0.301
11	H	0.080
12	H	0.080
13	H	0.080
14	H	0.080
15	H	0.080
16	H	0.080
17	H	0.080
18	H	0.080
19	H	0.079
20	H	0.079
21	H	0.079
22	H	0.079
23	H	0.084
24	H	0.084
25	H	0.084
26	H	0.084
27	H	0.099
28	H	0.091
29	H	0.091
30	H	0.099
31	H	0.091
32	H	0.091

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 -69.153 0.155 0.000 y 0.155 -70.931 0.000 z 0.000 0.000 -67.054

Traceless   x y z x -0.160 0.155 0.000 y 0.155 -2.828 0.000 z 0.000 0.000 2.988

Polar 3z2-r2 5.976 x2-y2 1.778 xy 0.155 xz 0.000 yz 0.000

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

	x	y	z
x	18.271	-3.232	0.000
y	-3.232	21.838	0.000
z	0.000	0.000	15.331

<r²> (average value of r²) Ų

<r2>	1248.238
(<r2>)1/2	35.330