All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-392.392074
Energy at 298.15K	-392.415841
HF Energy	-391.338088
Nuclear repulsion energy	511.358566

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 QCISD/6-31G

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	3073	2962	0.00
2	Ag	2999	2890	0.00
3	Ag	2988	2879	0.00
4	Ag	2977	2869	0.00
5	Ag	2974	2865	0.00
6	Ag	2970	2862	0.00
7	Ag	1565	1508	0.00
8	Ag	1554	1497	0.00
9	Ag	1546	1490	0.00
10	Ag	1543	1486	0.00
11	Ag	1540	1484	0.00
12	Ag	1468	1415	0.00
13	Ag	1431	1379	0.00
14	Ag	1428	1376	0.00
15	Ag	1395	1344	0.00
16	Ag	1323	1275	0.00
17	Ag	1171	1128	0.00
18	Ag	1090	1050	0.00
19	Ag	1085	1046	0.00
20	Ag	1045	1007	0.00
21	Ag	1021	984	0.00
22	Ag	900	867	0.00
23	Ag	512	493	0.00
24	Ag	365	352	0.00
25	Ag	223	215	0.00
26	Ag	135	130	0.00
27	Au	3071	2959	145.77
28	Au	3041	2930	204.25
29	Au	3025	2915	4.57
30	Au	3006	2896	0.00
31	Au	2995	2886	0.04
32	Au	1551	1494	11.90
33	Au	1363	1314	0.21
34	Au	1354	1304	0.56
35	Au	1330	1281	0.18
36	Au	1275	1229	0.00
37	Au	1074	1035	0.10
38	Au	962	927	0.47
39	Au	834	804	0.65
40	Au	755	728	1.20
41	Au	732	705	5.49
42	Au	244	235	0.00
43	Au	150	145	0.00
44	Au	128	124	0.00
45	Au	51	49	0.00
46	Au	31	29	0.00
47	Bg	3070	2959	0.00
48	Bg	3033	2923	0.00
49	Bg	3015	2905	0.00
50	Bg	2999	2890	0.00
51	Bg	2993	2884	0.00
52	Bg	1551	1494	0.00
53	Bg	1363	1313	0.00
54	Bg	1352	1302	0.00
55	Bg	1344	1295	0.00
56	Bg	1302	1254	0.00
57	Bg	1260	1214	0.00
58	Bg	1025	988	0.00
59	Bg	896	863	0.00
60	Bg	786	757	0.00
61	Bg	740	713	0.00
62	Bg	243	234	0.00
63	Bg	162	156	0.00
64	Bg	104	100	0.00
65	Bg	78	75	0.00
66	Bu	3073	2962	93.67
67	Bu	2999	2890	62.57
68	Bu	2988	2879	198.75
69	Bu	2982	2873	45.42
70	Bu	2973	2865	3.25
71	Bu	2971	2863	0.04
72	Bu	1568	1511	8.53
73	Bu	1560	1503	1.66
74	Bu	1549	1493	2.24
75	Bu	1543	1487	0.64
76	Bu	1540	1484	0.01
77	Bu	1468	1415	4.62
78	Bu	1432	1379	1.21
79	Bu	1419	1368	1.27
80	Bu	1362	1312	0.60
81	Bu	1279	1232	0.06
82	Bu	1138	1096	8.95
83	Bu	1090	1050	0.18
84	Bu	1061	1022	0.27
85	Bu	987	951	0.03
86	Bu	915	882	2.68
87	Bu	483	465	0.03
88	Bu	404	390	0.11
89	Bu	245	236	0.02
90	Bu	52	50	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66840.8 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 64407.8 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 QCISD/6-31G

A	B	C
0.27760	0.00824	0.00812

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

Geometric Data calculated at QCISD/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.775	0.000
C2	-0.000	-0.775	0.000
C3	-1.424	1.388	0.000
C4	1.424	-1.388	0.000
C5	-1.424	2.938	0.000
C6	1.424	-2.938	0.000
C7	-2.847	3.552	0.000
C8	2.847	-3.552	0.000
C9	-2.838	5.102	0.000
C10	2.838	-5.102	0.000
H11	0.554	1.140	0.888
H12	0.554	1.140	-0.888
H13	-0.554	-1.140	0.888
H14	-0.554	-1.140	-0.888
H15	-1.978	1.023	-0.888
H16	-1.978	1.023	0.888
H17	1.978	-1.023	-0.888
H18	1.978	-1.023	0.888
H19	-0.870	3.303	0.888
H20	-0.870	3.303	-0.888
H21	0.870	-3.303	0.888
H22	0.870	-3.303	-0.888
H23	-3.399	3.185	-0.887
H24	-3.399	3.185	0.887
H25	3.399	-3.185	-0.887
H26	3.399	-3.185	0.887
H27	-3.864	5.509	0.000
H28	-2.316	5.490	0.893
H29	-2.316	5.490	-0.893
H30	3.864	-5.509	0.000
H31	2.316	-5.490	0.893
H32	2.316	-5.490	-0.893

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		1.5501	1.5502	2.5896	2.5897	3.9768	3.9776	5.1801	5.1746	6.5262	1.1080	1.1080	2.1820	2.1820	2.1819	2.1819	2.8165	2.8165	2.8170	2.8170	4.2633	4.2633	4.2597	4.2597	5.2932	5.2932	6.1103	5.3284	5.3284	7.3765	6.7387	6.7387
C2	1.5501		2.5896	1.5502	3.9768	2.5897	5.1801	3.9776	6.5262	5.1746	2.1820	2.1820	1.1080	1.1080	2.8165	2.8165	2.1819	2.1819	4.2633	4.2633	2.8170	2.8170	5.2932	5.2932	4.2597	4.2597	7.3765	6.7387	6.7387	6.1103	5.3284	5.3284
C3	1.5502	2.5896		3.9769	1.5500	5.1793	2.5905	6.5308	3.9739	7.7642	2.1820	2.1820	2.8167	2.8167	1.1080	1.1080	4.2629	4.2629	2.1821	2.1821	5.2968	5.2968	2.8133	2.8133	6.7048	6.7048	4.7887	4.2914	4.2914	8.6904	7.8798	7.8798
C4	2.5896	1.5502	3.9769		5.1793	1.5500	6.5308	2.5905	7.7642	3.9739	2.8167	2.8167	2.1820	2.1820	4.2629	4.2629	1.1080	1.1080	5.2968	5.2968	2.1821	2.1821	6.7048	6.7048	2.8133	2.8133	8.6904	7.8798	7.8798	4.7887	4.2914	4.2914
C5	2.5897	3.9768	1.5500	5.1793		6.5299	1.5505	7.7698	2.5849	9.0997	2.8168	2.8168	4.2629	4.2629	2.1820	2.1820	5.2963	5.2963	1.1081	1.1081	6.7084	6.7084	2.1790	2.1790	7.8443	7.8443	3.5441	2.8468	2.8468	9.9652	9.2637	9.2637
C6	3.9768	2.5897	5.1793	1.5500	6.5299		7.7698	1.5505	9.0997	2.5849	4.2629	4.2629	2.8168	2.8168	5.2963	5.2963	2.1820	2.1820	6.7084	6.7084	1.1081	1.1081	7.8443	7.8443	2.1790	2.1790	9.9652	9.2637	9.2637	3.5441	2.8468	2.8468
C7	3.9776	5.1801	2.5905	6.5308	1.5505	7.7698		9.1054	1.5495	10.3547	4.2637	4.2637	5.2973	5.2973	2.8178	2.8178	6.7086	6.7086	2.1820	2.1820	7.8487	7.8487	1.1069	1.1069	9.2298	9.2298	2.2045	2.1982	2.1982	11.2756	10.4509	10.4509
C8	5.1801	3.9776	6.5308	2.5905	7.7698	1.5505	9.1054		10.3547	1.5495	5.2973	5.2973	4.2637	4.2637	6.7086	6.7086	2.8178	2.8178	7.8487	7.8487	2.1820	2.1820	9.2298	9.2298	1.1069	1.1069	11.2756	10.4509	10.4509	2.2045	2.1982	2.1982
C9	5.1746	6.5262	3.9739	7.7642	2.5849	9.0997	1.5495	10.3547		11.6762	5.2909	5.2909	6.7052	6.7052	4.2617	4.2617	7.8420	7.8420	2.8102	2.8102	9.2293	9.2293	2.1853	2.1853	10.4093	10.4093	1.1033	1.1042	1.1042	12.5497	11.8130	11.8130
C10	6.5262	5.1746	7.7642	3.9739	9.0997	2.5849	10.3547	1.5495	11.6762		6.7052	6.7052	5.2909	5.2909	7.8420	7.8420	4.2617	4.2617	9.2293	9.2293	2.8102	2.8102	10.4093	10.4093	2.1853	2.1853	12.5497	11.8130	11.8130	1.1033	1.1042	1.1042
H11	1.1080	2.1820	2.1820	2.8167	2.8168	4.2629	4.2637	5.2973	5.2909	6.7052		1.7752	2.5345	3.0943	3.0943	2.5344	3.1394	2.5894	2.5900	3.1399	4.4540	4.7947	4.7912	4.4506	5.4718	5.1762	6.2764	5.2119	5.5076	7.4793	6.8596	7.0869
H12	1.1080	2.1820	2.1820	2.8167	2.8168	4.2629	4.2637	5.2973	5.2909	6.7052	1.7752		3.0943	2.5345	2.5344	3.0943	2.5894	3.1394	3.1399	2.5900	4.7947	4.4540	4.4506	4.7912	5.1762	5.4718	6.2764	5.5076	5.2119	7.4793	7.0869	6.8596
H13	2.1820	1.1080	2.8167	2.1820	4.2629	2.8168	5.2973	4.2637	6.7052	5.2909	2.5345	3.0943		1.7752	3.1394	2.5894	3.0943	2.5344	4.4540	4.7947	2.5900	3.1399	5.4718	5.1762	4.7912	4.4506	7.4793	6.8596	7.0869	6.2764	5.2119	5.5076
H14	2.1820	1.1080	2.8167	2.1820	4.2629	2.8168	5.2973	4.2637	6.7052	5.2909	3.0943	2.5345	1.7752		2.5894	3.1394	2.5344	3.0943	4.7947	4.4540	3.1399	2.5900	5.1762	5.4718	4.4506	4.7912	7.4793	7.0869	6.8596	6.2764	5.5076	5.2119
H15	2.1819	2.8165	1.1080	4.2629	2.1820	5.2963	2.8178	6.7086	4.2617	7.8420	3.0943	2.5344	3.1394	2.5894		1.7751	4.4534	4.7942	3.0945	2.5347	5.4751	5.1794	2.5868	3.1367	6.8275	7.0542	4.9460	4.8200	4.4791	8.8077	8.0019	7.8013
H16	2.1819	2.8165	1.1080	4.2629	2.1820	5.2963	2.8178	6.7086	4.2617	7.8420	2.5344	3.0943	2.5894	3.1394	1.7751		4.7942	4.4534	2.5347	3.0945	5.1794	5.4751	3.1367	2.5868	7.0542	6.8275	4.9460	4.4791	4.8200	8.8077	7.8013	8.0019
H17	2.8165	2.1819	4.2629	1.1080	5.2963	2.1820	6.7086	2.8178	7.8420	4.2617	3.1394	2.5894	3.0943	2.5344	4.4534	4.7942		1.7751	5.4751	5.1794	3.0945	2.5347	6.8275	7.0542	2.5868	3.1367	8.8077	8.0019	7.8013	4.9460	4.8200	4.4791
H18	2.8165	2.1819	4.2629	1.1080	5.2963	2.1820	6.7086	2.8178	7.8420	4.2617	2.5894	3.1394	2.5344	3.0943	4.7942	4.4534	1.7751		5.1794	5.4751	2.5347	3.0945	7.0542	6.8275	3.1367	2.5868	8.8077	7.8013	8.0019	4.9460	4.4791	4.8200
H19	2.8170	4.2633	2.1821	5.2968	1.1081	6.7084	2.1820	7.8487	2.8102	9.2293	2.5900	3.1399	4.4540	4.7947	3.0945	2.5347	5.4751	5.1794		1.7750	6.8315	7.0583	3.0916	2.5318	7.9662	7.7662	3.8230	2.6219	3.1691	10.0419	9.3524	9.5203
H20	2.8170	4.2633	2.1821	5.2968	1.1081	6.7084	2.1820	7.8487	2.8102	9.2293	3.1399	2.5900	4.7947	4.4540	2.5347	3.0945	5.1794	5.4751	1.7750		7.0583	6.8315	2.5318	3.0916	7.7662	7.9662	3.8230	3.1691	2.6219	10.0419	9.5203	9.3524
H21	4.2633	2.8170	5.2968	2.1821	6.7084	1.1081	7.8487	2.1820	9.2293	2.8102	4.4540	4.7947	2.5900	3.1399	5.4751	5.1794	3.0945	2.5347	6.8315	7.0583		1.7750	7.9662	7.7662	3.0916	2.5318	10.0419	9.3524	9.5203	3.8230	2.6219	3.1691
H22	4.2633	2.8170	5.2968	2.1821	6.7084	1.1081	7.8487	2.1820	9.2293	2.8102	4.7947	4.4540	3.1399	2.5900	5.1794	5.4751	2.5347	3.0945	7.0583	6.8315	1.7750		7.7662	7.9662	2.5318	3.0916	10.0419	9.5203	9.3524	3.8230	3.1691	2.6219
H23	4.2597	5.2932	2.8133	6.7048	2.1790	7.8443	1.1069	9.2298	2.1853	10.4093	4.7912	4.4506	5.4718	5.1762	2.5868	3.1367	6.8275	7.0542	3.0916	2.5318	7.9662	7.7662		1.7732	9.3155	9.4828	2.5303	3.1064	2.5463	11.3624	10.5393	10.3881
H24	4.2597	5.2932	2.8133	6.7048	2.1790	7.8443	1.1069	9.2298	2.1853	10.4093	4.4506	4.7912	5.1762	5.4718	3.1367	2.5868	7.0542	6.8275	2.5318	3.0916	7.7662	7.9662	1.7732		9.4828	9.3155	2.5303	2.5463	3.1064	11.3624	10.3881	10.5393
H25	5.2932	4.2597	6.7048	2.8133	7.8443	2.1790	9.2298	1.1069	10.4093	2.1853	5.4718	5.1762	4.7912	4.4506	6.8275	7.0542	2.5868	3.1367	7.9662	7.7662	3.0916	2.5318	9.3155	9.4828		1.7732	11.3624	10.5393	10.3881	2.5303	3.1064	2.5463
H26	5.2932	4.2597	6.7048	2.8133	7.8443	2.1790	9.2298	1.1069	10.4093	2.1853	5.1762	5.4718	4.4506	4.7912	7.0542	6.8275	3.1367	2.5868	7.7662	7.9662	2.5318	3.0916	9.4828	9.3155	1.7732		11.3624	10.3881	10.5393	2.5303	2.5463	3.1064
H27	6.1103	7.3765	4.7887	8.6904	3.5441	9.9652	2.2045	11.2756	1.1033	12.5497	6.2764	6.2764	7.4793	7.4793	4.9460	4.9460	8.8077	8.8077	3.8230	3.8230	10.0419	10.0419	2.5303	2.5303	11.3624	11.3624		1.7863	1.7863	13.4571	12.6474	12.6474
H28	5.3284	6.7387	4.2914	7.8798	2.8468	9.2637	2.1982	10.4509	1.1042	11.8130	5.2119	5.5076	6.8596	7.0869	4.8200	4.4791	8.0019	7.8013	2.6219	3.1691	9.3524	9.5203	3.1064	2.5463	10.5393	10.3881	1.7863		1.7854	12.6474	11.9169	12.0499
H29	5.3284	6.7387	4.2914	7.8798	2.8468	9.2637	2.1982	10.4509	1.1042	11.8130	5.5076	5.2119	7.0869	6.8596	4.4791	4.8200	7.8013	8.0019	3.1691	2.6219	9.5203	9.3524	2.5463	3.1064	10.3881	10.5393	1.7863	1.7854		12.6474	12.0499	11.9169
H30	7.3765	6.1103	8.6904	4.7887	9.9652	3.5441	11.2756	2.2045	12.5497	1.1033	7.4793	7.4793	6.2764	6.2764	8.8077	8.8077	4.9460	4.9460	10.0419	10.0419	3.8230	3.8230	11.3624	11.3624	2.5303	2.5303	13.4571	12.6474	12.6474		1.7863	1.7863
H31	6.7387	5.3284	7.8798	4.2914	9.2637	2.8468	10.4509	2.1982	11.8130	1.1042	6.8596	7.0869	5.2119	5.5076	8.0019	7.8013	4.8200	4.4791	9.3524	9.5203	2.6219	3.1691	10.5393	10.3881	3.1064	2.5463	12.6474	11.9169	12.0499	1.7863		1.7854
H32	6.7387	5.3284	7.8798	4.2914	9.2637	2.8468	10.4509	2.1982	11.8130	1.1042	7.0869	6.8596	5.5076	5.2119	7.8013	8.0019	4.4791	4.8200	9.5203	9.3524	3.1691	2.6219	10.3881	10.5393	2.5463	3.1064	12.6474	12.0499	11.9169	1.7863	1.7854

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.292		C1	C2	H13	109.215
C1	C2	H14	109.215		C1	C3	C5	113.301
C1	C3	H15	109.205		C1	C3	H16	109.205
C2	C1	C3	113.292		C2	C1	H11	109.215
C2	C1	H12	109.215		C2	C4	C6	113.301
C2	C4	H17	109.205		C2	C4	H18	109.205
C3	C1	H11	109.215		C3	C1	H12	109.215
C3	C5	C7	113.336		C3	C5	H19	109.230
C3	C5	H20	109.230		C4	C2	H13	109.215
C4	C2	H14	109.215		C4	C6	C8	113.336
C4	C6	H21	109.230		C4	C6	H22	109.230
C5	C3	H15	109.222		C5	C3	H16	109.222
C5	C7	C9	112.991		C5	C7	H23	109.017
C5	C7	H24	109.017		C6	C4	H17	109.222
C6	C4	H18	109.222		C6	C8	C10	112.991
C6	C8	H25	109.017		C6	C8	H26	109.017
C7	C5	H19	109.184		C7	C5	H20	109.184
C7	C9	H27	111.294		C7	C9	H28	110.737
C7	C9	H29	110.737		C8	C6	H21	109.184
C8	C6	H22	109.184		C8	C10	H30	111.294
C8	C10	H31	110.737		C8	C10	H32	110.737
C9	C7	H23	109.576		C9	C7	H24	109.576
C10	C8	H25	109.576		C10	C8	H26	109.576
H11	C1	H12	106.461		H13	C2	H14	106.461
H15	C3	H16	106.458		H17	C4	H18	106.458
H19	C5	H20	106.445		H21	C6	H22	106.445
H23	C7	H24	106.451		H25	C8	H26	106.451
H27	C9	H28	108.029		H27	C9	H29	108.029
H28	C9	H29	107.886		H30	C10	H31	108.029
H30	C10	H32	108.029		H31	C10	H32	107.886

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability