All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-393.886821
Energy at 298.15K	-393.910627
HF Energy	-393.886821
Nuclear repulsion energy	518.160677

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-pVDZ

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	3137	3017	0.00
2	Ag	3047	2931	0.00
3	Ag	3037	2921	0.00
4	Ag	3025	2910	0.00
5	Ag	3022	2907	0.00
6	Ag	3020	2905	0.00
7	Ag	1483	1427	0.00
8	Ag	1474	1418	0.00
9	Ag	1463	1407	0.00
10	Ag	1461	1405	0.00
11	Ag	1456	1401	0.00
12	Ag	1415	1362	0.00
13	Ag	1403	1350	0.00
14	Ag	1391	1338	0.00
15	Ag	1338	1287	0.00
16	Ag	1259	1211	0.00
17	Ag	1165	1121	0.00
18	Ag	1104	1062	0.00
19	Ag	1100	1059	0.00
20	Ag	1053	1013	0.00
21	Ag	1047	1008	0.00
22	Ag	907	872	0.00
23	Ag	506	487	0.00
24	Ag	359	345	0.00
25	Ag	227	218	0.00
26	Ag	133	128	0.00
27	Au	3128	3009	95.57
28	Au	3092	2975	196.03
29	Au	3080	2963	3.92
30	Au	3062	2945	0.19
31	Au	3049	2933	0.11
32	Au	1469	1413	14.36
33	Au	1328	1278	0.04
34	Au	1320	1270	0.77
35	Au	1283	1234	0.04
36	Au	1213	1167	0.10
37	Au	1041	1002	0.17
38	Au	922	887	0.76
39	Au	801	770	1.04
40	Au	742	714	2.25
41	Au	739	711	7.40
42	Au	258	248	0.00
43	Au	161	155	0.00
44	Au	134	129	0.00
45	Au	59	57	0.00
46	Au	32	30	0.00
47	Bg	3128	3009	0.00
48	Bg	3087	2969	0.00
49	Bg	3071	2954	0.00
50	Bg	3054	2938	0.00
51	Bg	3047	2931	0.00
52	Bg	1469	1413	0.00
53	Bg	1329	1278	0.00
54	Bg	1314	1264	0.00
55	Bg	1310	1260	0.00
56	Bg	1248	1201	0.00
57	Bg	1193	1148	0.00
58	Bg	987	949	0.00
59	Bg	858	825	0.00
60	Bg	761	732	0.00
61	Bg	738	710	0.00
62	Bg	257	247	0.00
63	Bg	171	165	0.00
64	Bg	113	109	0.00
65	Bg	81	78	0.00
66	Bu	3137	3017	67.16
67	Bu	3047	2931	70.25
68	Bu	3037	2922	193.40
69	Bu	3031	2915	52.11
70	Bu	3021	2906	5.77
71	Bu	3020	2905	0.13
72	Bu	1486	1429	11.67
73	Bu	1479	1423	1.82
74	Bu	1468	1412	0.84
75	Bu	1459	1404	0.58
76	Bu	1456	1401	0.05
77	Bu	1412	1359	1.01
78	Bu	1398	1344	3.88
79	Bu	1371	1319	1.06
80	Bu	1298	1249	2.11
81	Bu	1220	1173	4.26
82	Bu	1118	1076	3.18
83	Bu	1103	1061	0.24
84	Bu	1083	1042	0.39
85	Bu	1020	981	0.00
86	Bu	913	879	4.27
87	Bu	475	457	0.05
88	Bu	405	389	0.11
89	Bu	240	231	0.02
90	Bu	55	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66456.3 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 63924.4 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-pVDZ

A	B	C
0.28398	0.00849	0.00837

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.762	0.000
C2	-0.002	-0.762	0.000
C3	-1.391	1.376	0.000
C4	1.391	-1.376	0.000
C5	-1.391	2.899	0.000
C6	1.391	-2.899	0.000
C7	-2.786	3.511	0.000
C8	2.786	-3.511	0.000
C9	-2.775	5.033	0.000
C10	2.775	-5.033	0.000
H11	0.563	1.125	0.881
H12	0.563	1.125	-0.881
H13	-0.563	-1.125	0.881
H14	-0.563	-1.125	-0.881
H15	-1.951	1.011	-0.881
H16	-1.951	1.011	0.881
H17	1.951	-1.011	-0.881
H18	1.951	-1.011	0.881
H19	-0.832	3.265	0.881
H20	-0.832	3.265	-0.881
H21	0.832	-3.265	0.881
H22	0.832	-3.265	-0.881
H23	-3.343	3.144	-0.881
H24	-3.343	3.144	0.881
H25	3.343	-3.144	-0.881
H26	3.343	-3.144	0.881
H27	-3.795	5.448	0.000
H28	-2.254	5.428	0.888
H29	-2.254	5.428	-0.888
H30	3.795	-5.448	0.000
H31	2.254	-5.428	0.888
H32	2.254	-5.428	-0.888

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		1.5233	1.5232	2.5492	2.5517	3.9153	3.9165	5.0998	5.0950	6.4237	1.1059	1.1059	2.1579	2.1579	2.1575	2.1575	2.7777	2.7777	2.7823	2.7823	4.2048	4.2048	4.2008	4.2008	5.2146	5.2146	6.0316	5.2589	5.2589	7.2760	6.6460	6.6460
C2	1.5233		2.5492	1.5232	3.9153	2.5517	5.0998	3.9165	6.4237	5.0950	2.1579	2.1579	1.1059	1.1059	2.7777	2.7777	2.1575	2.1575	4.2048	4.2048	2.7823	2.7823	5.2146	5.2146	4.2008	4.2008	7.2760	6.6460	6.6460	6.0316	5.2589	5.2589
C3	1.5232	2.5492		3.9136	1.5231	5.1009	2.5506	6.4296	3.9099	7.6442	2.1582	2.1582	2.7785	2.7785	1.1059	1.1059	4.2006	4.2006	2.1583	2.1583	5.2213	5.2213	2.7772	2.7772	6.6049	6.6049	4.7284	4.2368	4.2368	8.5710	7.7700	7.7700
C4	2.5492	1.5232	3.9136		5.1009	1.5231	6.4296	2.5506	7.6442	3.9099	2.7785	2.7785	2.1582	2.1582	4.2006	4.2006	1.1059	1.1059	5.2213	5.2213	2.1583	2.1583	6.6049	6.6049	2.7772	2.7772	8.5710	7.7700	7.7700	4.7284	4.2368	4.2368
C5	2.5517	3.9153	1.5231	5.1009		6.4313	1.5235	7.6516	2.5433	8.9597	2.7823	2.7823	4.2023	4.2023	2.1575	2.1575	5.2188	5.2188	1.1061	1.1061	6.6120	6.6120	2.1556	2.1556	7.7275	7.7275	3.5033	2.8156	2.8156	9.8270	9.1333	9.1333
C6	3.9153	2.5517	5.1009	1.5231	6.4313		7.6516	1.5235	8.9597	2.5433	4.2023	4.2023	2.7823	2.7823	5.2188	5.2188	2.1575	2.1575	6.6120	6.6120	1.1061	1.1061	7.7275	7.7275	2.1556	2.1556	9.8270	9.1333	9.1333	3.5033	2.8156	2.8156
C7	3.9165	5.0998	2.5506	6.4296	1.5235	7.6516		8.9651	1.5216	10.1948	4.2055	4.2055	5.2173	5.2173	2.7796	2.7796	6.6084	6.6084	2.1579	2.1579	7.7325	7.7325	1.1050	1.1050	9.0909	9.0909	2.1835	2.1781	2.1781	11.1167	10.3008	10.3008
C8	5.0998	3.9165	6.4296	2.5506	7.6516	1.5235	8.9651		10.1948	1.5216	5.2173	5.2173	4.2055	4.2055	6.6084	6.6084	2.7796	2.7796	7.7325	7.7325	2.1579	2.1579	9.0909	9.0909	1.1050	1.1050	11.1167	10.3008	10.3008	2.1835	2.1781	2.1781
C9	5.0950	6.4237	3.9099	7.6442	2.5433	8.9597	1.5216	10.1948		11.4946	5.2142	5.2142	6.6027	6.6027	4.1990	4.1990	7.7228	7.7228	2.7707	2.7707	9.0911	9.0911	2.1601	2.1601	10.2507	10.2507	1.1007	1.1024	1.1024	12.3698	11.6410	11.6410
C10	6.4237	5.0950	7.6442	3.9099	8.9597	2.5433	10.1948	1.5216	11.4946		6.6027	6.6027	5.2142	5.2142	7.7228	7.7228	4.1990	4.1990	9.0911	9.0911	2.7707	2.7707	10.2507	10.2507	2.1601	2.1601	12.3698	11.6410	11.6410	1.1007	1.1024	1.1024
H11	1.1059	2.1579	2.1582	2.7785	2.7823	4.2023	4.2055	5.2173	5.2142	6.6027		1.7628	2.5163	3.0723	3.0722	2.5162	3.0981	2.5478	2.5543	3.1036	4.3987	4.7388	4.7369	4.3969	5.3913	5.0951	6.2008	5.1428	5.4386	7.3778	6.7680	6.9954
H12	1.1059	2.1579	2.1582	2.7785	2.7823	4.2023	4.2055	5.2173	5.2142	6.6027	1.7628		3.0723	2.5163	2.5162	3.0722	2.5478	3.0981	3.1036	2.5543	4.7388	4.3987	4.3969	4.7369	5.0951	5.3913	6.2008	5.4386	5.1428	7.3778	6.9954	6.7680
H13	2.1579	1.1059	2.7785	2.1582	4.2023	2.7823	5.2173	4.2055	6.6027	5.2142	2.5163	3.0723		1.7628	3.0981	2.5478	3.0722	2.5162	4.3987	4.7388	2.5543	3.1036	5.3913	5.0951	4.7369	4.3969	7.3778	6.7680	6.9954	6.2008	5.1428	5.4386
H14	2.1579	1.1059	2.7785	2.1582	4.2023	2.7823	5.2173	4.2055	6.6027	5.2142	3.0723	2.5163	1.7628		2.5478	3.0981	2.5162	3.0722	4.7388	4.3987	3.1036	2.5543	5.0951	5.3913	4.3969	4.7369	7.3778	6.9954	6.7680	6.2008	5.4386	5.1428
H15	2.1575	2.7777	1.1059	4.2006	2.1575	5.2188	2.7796	6.6084	4.1990	7.7228	3.0722	2.5162	3.0981	2.5478		1.7625	4.3947	4.7350	3.0724	2.5165	5.3980	5.1021	2.5474	3.0974	6.7302	6.9570	4.8850	4.7676	4.4273	8.6895	7.8914	7.6906
H16	2.1575	2.7777	1.1059	4.2006	2.1575	5.2188	2.7796	6.6084	4.1990	7.7228	2.5162	3.0722	2.5478	3.0981	1.7625		4.7350	4.3947	2.5165	3.0724	5.1021	5.3980	3.0974	2.5474	6.9570	6.7302	4.8850	4.4273	4.7676	8.6895	7.6906	7.8914
H17	2.7777	2.1575	4.2006	1.1059	5.2188	2.1575	6.6084	2.7796	7.7228	4.1990	3.0981	2.5478	3.0722	2.5162	4.3947	4.7350		1.7625	5.3980	5.1021	3.0724	2.5165	6.7302	6.9570	2.5474	3.0974	8.6895	7.8914	7.6906	4.8850	4.7676	4.4273
H18	2.7777	2.1575	4.2006	1.1059	5.2188	2.1575	6.6084	2.7796	7.7228	4.1990	2.5478	3.0981	2.5162	3.0722	4.7350	4.3947	1.7625		5.1021	5.3980	2.5165	3.0724	6.9570	6.7302	3.0974	2.5474	8.6895	7.6906	7.8914	4.8850	4.4273	4.7676
H19	2.7823	4.2048	2.1583	5.2213	1.1061	6.6120	2.1579	7.7325	2.7707	9.0911	2.5543	3.1036	4.3987	4.7388	3.0724	2.5165	5.3980	5.1021		1.7628	6.7391	6.9658	3.0702	2.5141	7.8498	7.6495	3.7839	2.5885	3.1353	9.9048	9.2247	9.3929
H20	2.7823	4.2048	2.1583	5.2213	1.1061	6.6120	2.1579	7.7325	2.7707	9.0911	3.1036	2.5543	4.7388	4.3987	2.5165	3.0724	5.1021	5.3980	1.7628		6.9658	6.7391	2.5141	3.0702	7.6495	7.8498	3.7839	3.1353	2.5885	9.9048	9.3929	9.2247
H21	4.2048	2.7823	5.2213	2.1583	6.6120	1.1061	7.7325	2.1579	9.0911	2.7707	4.3987	4.7388	2.5543	3.1036	5.3980	5.1021	3.0724	2.5165	6.7391	6.9658		1.7628	7.8498	7.6495	3.0702	2.5141	9.9048	9.2247	9.3929	3.7839	2.5885	3.1353
H22	4.2048	2.7823	5.2213	2.1583	6.6120	1.1061	7.7325	2.1579	9.0911	2.7707	4.7388	4.3987	3.1036	2.5543	5.1021	5.3980	2.5165	3.0724	6.9658	6.7391	1.7628		7.6495	7.8498	2.5141	3.0702	9.9048	9.3929	9.2247	3.7839	3.1353	2.5885
H23	4.2008	5.2146	2.7772	6.6049	2.1556	7.7275	1.1050	9.0909	2.1601	10.2507	4.7369	4.3969	5.3913	5.0951	2.5474	3.0974	6.7302	6.9570	3.0702	2.5141	7.8498	7.6495		1.7617	9.1791	9.3466	2.5075	3.0869	2.5300	11.2050	10.3895	10.2379
H24	4.2008	5.2146	2.7772	6.6049	2.1556	7.7275	1.1050	9.0909	2.1601	10.2507	4.3969	4.7369	5.0951	5.3913	3.0974	2.5474	6.9570	6.7302	2.5141	3.0702	7.6495	7.8498	1.7617		9.3466	9.1791	2.5075	2.5300	3.0869	11.2050	10.2379	10.3895
H25	5.2146	4.2008	6.6049	2.7772	7.7275	2.1556	9.0909	1.1050	10.2507	2.1601	5.3913	5.0951	4.7369	4.3969	6.7302	6.9570	2.5474	3.0974	7.8498	7.6495	3.0702	2.5141	9.1791	9.3466		1.7617	11.2050	10.3895	10.2379	2.5075	3.0869	2.5300
H26	5.2146	4.2008	6.6049	2.7772	7.7275	2.1556	9.0909	1.1050	10.2507	2.1601	5.0951	5.3913	4.3969	4.7369	6.9570	6.7302	3.0974	2.5474	7.6495	7.8498	2.5141	3.0702	9.3466	9.1791	1.7617		11.2050	10.2379	10.3895	2.5075	2.5300	3.0869
H27	6.0316	7.2760	4.7284	8.5710	3.5033	9.8270	2.1835	11.1167	1.1007	12.3698	6.2008	6.2008	7.3778	7.3778	4.8850	4.8850	8.6895	8.6895	3.7839	3.7839	9.9048	9.9048	2.5075	2.5075	11.2050	11.2050		1.7778	1.7778	13.2786	12.4766	12.4766
H28	5.2589	6.6460	4.2368	7.7700	2.8156	9.1333	2.1781	10.3008	1.1024	11.6410	5.1428	5.4386	6.7680	6.9954	4.7676	4.4273	7.8914	7.6906	2.5885	3.1353	9.2247	9.3929	3.0869	2.5300	10.3895	10.2379	1.7778		1.7755	12.4766	11.7549	11.8882
H29	5.2589	6.6460	4.2368	7.7700	2.8156	9.1333	2.1781	10.3008	1.1024	11.6410	5.4386	5.1428	6.9954	6.7680	4.4273	4.7676	7.6906	7.8914	3.1353	2.5885	9.3929	9.2247	2.5300	3.0869	10.2379	10.3895	1.7778	1.7755		12.4766	11.8882	11.7549
H30	7.2760	6.0316	8.5710	4.7284	9.8270	3.5033	11.1167	2.1835	12.3698	1.1007	7.3778	7.3778	6.2008	6.2008	8.6895	8.6895	4.8850	4.8850	9.9048	9.9048	3.7839	3.7839	11.2050	11.2050	2.5075	2.5075	13.2786	12.4766	12.4766		1.7778	1.7778
H31	6.6460	5.2589	7.7700	4.2368	9.1333	2.8156	10.3008	2.1781	11.6410	1.1024	6.7680	6.9954	5.1428	5.4386	7.8914	7.6906	4.7676	4.4273	9.2247	9.3929	2.5885	3.1353	10.3895	10.2379	3.0869	2.5300	12.4766	11.7549	11.8882	1.7778		1.7755
H32	6.6460	5.2589	7.7700	4.2368	9.1333	2.8156	10.3008	2.1781	11.6410	1.1024	6.9954	6.7680	5.4386	5.1428	7.6906	7.8914	4.4273	4.7676	9.3929	9.2247	3.1353	2.5885	10.2379	10.3895	2.5300	3.0869	12.4766	11.8882	11.7549	1.7778	1.7755

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.603		C1	C2	H13	109.299
C1	C2	H14	109.299		C1	C3	C5	113.790
C1	C3	H15	109.264		C1	C3	H16	109.264
C2	C1	C3	113.603		C2	C1	H11	109.299
C2	C1	H12	109.299		C2	C4	C6	113.790
C2	C4	H17	109.264		C2	C4	H18	109.264
C3	C1	H11	109.322		C3	C1	H12	109.322
C3	C5	C7	113.694		C3	C5	H19	109.325
C3	C5	H20	109.325		C4	C2	H13	109.322
C4	C2	H14	109.322		C4	C6	C8	113.694
C4	C6	H21	109.325		C4	C6	H22	109.325
C5	C3	H15	109.272		C5	C3	H16	109.272
C5	C7	C9	113.273		C5	C7	H23	109.150
C5	C7	H24	109.150		C6	C4	H17	109.272
C6	C4	H18	109.272		C6	C8	C10	113.273
C6	C8	H25	109.150		C6	C8	H26	109.150
C7	C5	H19	109.261		C7	C5	H20	109.261
C7	C9	H27	111.739		C7	C9	H28	111.208
C7	C9	H29	111.208		C8	C6	H21	109.261
C8	C6	H22	109.261		C8	C10	H30	111.739
C8	C10	H31	111.208		C8	C10	H32	111.208
C9	C7	H23	109.635		C9	C7	H24	109.635
C10	C8	H25	109.635		C10	C8	H26	109.635
H11	C1	H12	105.692		H13	C2	H14	105.692
H15	C3	H16	105.660		H17	C4	H18	105.660
H19	C5	H20	105.664		H21	C6	H22	105.664
H23	C7	H24	105.720		H25	C8	H26	105.720
H27	C9	H28	107.597		H27	C9	H29	107.597
H28	C9	H29	107.278		H30	C10	H31	107.597
H30	C10	H32	107.597		H31	C10	H32	107.278

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.059
2	C	-0.059
3	C	-0.060
4	C	-0.060
5	C	-0.065
6	C	-0.065
7	C	-0.098
8	C	-0.098
9	C	-0.068
10	C	-0.068
11	H	0.029
12	H	0.029
13	H	0.029
14	H	0.029
15	H	0.028
16	H	0.028
17	H	0.028
18	H	0.028
19	H	0.028
20	H	0.028
21	H	0.028
22	H	0.028
23	H	0.032
24	H	0.032
25	H	0.032
26	H	0.032
27	H	0.037
28	H	0.040
29	H	0.040
30	H	0.037
31	H	0.040
32	H	0.040

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 -68.652 0.062 0.000 y 0.062 -70.000 0.000 z 0.000 0.000 -67.082

Traceless   x y z x -0.112 0.062 0.000 y 0.062 -2.133 0.000 z 0.000 0.000 2.244

Polar 3z2-r2 4.489 x2-y2 1.347 xy 0.062 xz 0.000 yz 0.000

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

	x	y	z
x	17.109	-2.958	0.000
y	-2.958	20.302	0.000
z	0.000	0.000	14.586

<r²> (average value of r²) Ų

<r2>	1254.561
(<r2>)1/2	35.420