All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at M06-2X/aug-cc-pVTZ

	hartrees
Energy at 0K	-394.265795
Energy at 298.15K	-394.289521
HF Energy	-394.265795
Nuclear repulsion energy	519.987476

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 M06-2X/aug-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	3117	2979	0.00
2	Ag	3043	2908	0.00
3	Ag	3040	2905	0.00
4	Ag	3030	2896	0.00
5	Ag	3022	2888	0.00
6	Ag	3022	2888	0.00
7	Ag	1514	1447	0.00
8	Ag	1504	1437	0.00
9	Ag	1493	1427	0.00
10	Ag	1488	1422	0.00
11	Ag	1485	1419	0.00
12	Ag	1413	1350	0.00
13	Ag	1408	1346	0.00
14	Ag	1402	1340	0.00
15	Ag	1349	1289	0.00
16	Ag	1273	1216	0.00
17	Ag	1168	1116	0.00
18	Ag	1101	1052	0.00
19	Ag	1095	1047	0.00
20	Ag	1050	1004	0.00
21	Ag	1042	996	0.00
22	Ag	904	864	0.00
23	Ag	507	485	0.00
24	Ag	362	346	0.00
25	Ag	226	216	0.00
26	Ag	135	129	0.00
27	Au	3112	2974	96.39
28	Au	3090	2953	132.86
29	Au	3078	2942	1.35
30	Au	3061	2925	0.30
31	Au	3049	2913	0.17
32	Au	1500	1434	14.50
33	Au	1338	1279	0.01
34	Au	1330	1271	0.71
35	Au	1294	1237	0.14
36	Au	1226	1172	0.00
37	Au	1050	1003	0.21
38	Au	928	887	0.47
39	Au	798	763	0.76
40	Au	735	703	1.59
41	Au	728	695	6.48
42	Au	236	225	0.00
43	Au	156	149	0.00
44	Au	129	123	0.00
45	Au	53	51	0.01
46	Au	23	22	0.00
47	Bg	3112	2974	0.00
48	Bg	3085	2948	0.00
49	Bg	3070	2934	0.00
50	Bg	3053	2918	0.00
51	Bg	3047	2912	0.00
52	Bg	1500	1434	0.00
53	Bg	1340	1281	0.00
54	Bg	1326	1267	0.00
55	Bg	1320	1261	0.00
56	Bg	1261	1205	0.00
57	Bg	1206	1153	0.00
58	Bg	994	950	0.00
59	Bg	861	823	0.00
60	Bg	759	725	0.00
61	Bg	728	696	0.00
62	Bg	234	224	0.00
63	Bg	164	157	0.00
64	Bg	106	101	0.00
65	Bg	75	72	0.00
66	Bu	3117	2979	60.19
67	Bu	3043	2908	152.64
68	Bu	3040	2905	60.84
69	Bu	3036	2901	36.07
70	Bu	3026	2891	3.03
71	Bu	3021	2887	0.58
72	Bu	1516	1449	19.26
73	Bu	1510	1443	1.39
74	Bu	1498	1432	0.97
75	Bu	1489	1423	0.36
76	Bu	1485	1419	0.00
77	Bu	1412	1350	1.54
78	Bu	1408	1346	4.69
79	Bu	1380	1319	0.87
80	Bu	1311	1253	0.96
81	Bu	1233	1179	0.86
82	Bu	1123	1073	4.98
83	Bu	1099	1051	0.22
84	Bu	1076	1028	0.38
85	Bu	1014	969	0.00
86	Bu	912	871	4.21
87	Bu	478	457	0.04
88	Bu	405	387	0.14
89	Bu	242	231	0.01
90	Bu	57	54	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66637.5 cm^-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 63685.4 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 M06-2X/aug-cc-pVTZ

A	B	C
0.28498	0.00854	0.00842

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

Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.761	0.000
C2	0.000	-0.761	0.000
C3	-1.400	1.363	0.000
C4	1.400	-1.363	0.000
C5	-1.400	2.885	0.000
C6	1.400	-2.885	0.000
C7	-2.799	3.488	0.000
C8	2.799	-3.488	0.000
C9	-2.780	5.011	0.000
C10	2.780	-5.011	0.000
H11	0.548	1.123	0.875
H12	0.548	1.123	-0.875
H13	-0.548	-1.123	0.875
H14	-0.548	-1.123	-0.875
H15	-1.949	1.001	-0.875
H16	-1.949	1.001	0.875
H17	1.949	-1.001	-0.875
H18	1.949	-1.001	0.875
H19	-0.851	3.247	0.875
H20	-0.851	3.247	-0.875
H21	0.851	-3.247	0.875
H22	0.851	-3.247	-0.875
H23	-3.345	3.125	-0.875
H24	-3.345	3.125	0.875
H25	3.345	-3.125	-0.875
H26	3.345	-3.125	0.875
H27	-3.788	5.427	0.000
H28	-2.260	5.392	0.880
H29	-2.260	5.392	-0.880
H30	3.788	-5.427	0.000
H31	2.260	-5.392	0.880
H32	2.260	-5.392	-0.880

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		1.5230	1.5229	2.5440	2.5434	3.9064	3.9069	5.0886	5.0781	6.4074	1.0946	1.0946	2.1489	2.1489	2.1493	2.1493	2.7700	2.7700	2.7692	2.7692	4.1906	4.1906	4.1880	4.1880	5.2024	5.2024	6.0088	5.2269	5.2269	7.2555	6.6141	6.6141
C2	1.5230		2.5440	1.5229	3.9064	2.5434	5.0886	3.9069	6.4074	5.0781	2.1489	2.1489	1.0946	1.0946	2.7700	2.7700	2.1493	2.1493	4.1906	4.1906	2.7692	2.7692	5.2024	5.2024	4.1880	4.1880	7.2555	6.6141	6.6141	6.0088	5.2269	5.2269
C3	1.5229	2.5440		3.9068	1.5229	5.0874	2.5446	6.4152	3.9010	7.6220	2.1492	2.1492	2.7692	2.7692	1.0947	1.0947	4.1912	4.1912	2.1494	2.1494	5.2040	5.2040	2.7671	2.7671	6.5893	6.5893	4.7137	4.2130	4.2130	8.5441	7.7323	7.7323
C4	2.5440	1.5229	3.9068		5.0874	1.5229	6.4152	2.5446	7.6220	3.9010	2.7692	2.7692	2.1492	2.1492	4.1912	4.1912	1.0947	1.0947	5.2040	5.2040	2.1494	2.1494	6.5893	6.5893	2.7671	2.7671	8.5441	7.7323	7.7323	4.7137	4.2130	4.2130
C5	2.5434	3.9064	1.5229	5.0874		6.4140	1.5232	7.6320	2.5347	8.9346	2.7691	2.7691	4.1902	4.1902	2.1488	2.1488	5.2043	5.2043	1.0948	1.0948	6.5909	6.5909	2.1463	2.1463	7.7076	7.7076	3.4871	2.7923	2.7923	9.7979	9.0928	9.0928
C6	3.9064	2.5434	5.0874	1.5229	6.4140		7.6320	1.5232	8.9346	2.5347	4.1902	4.1902	2.7691	2.7691	5.2043	5.2043	2.1488	2.1488	6.5909	6.5909	1.0948	1.0948	7.7076	7.7076	2.1463	2.1463	9.7979	9.0928	9.0928	3.4871	2.7923	2.7923
C7	3.9069	5.0886	2.5446	6.4152	1.5232	7.6320		8.9440	1.5231	10.1666	4.1908	4.1908	5.2049	5.2049	2.7700	2.7700	6.5923	6.5923	2.1490	2.1490	7.7103	7.7103	1.0932	1.0932	9.0690	9.0690	2.1763	2.1652	2.1652	11.0838	10.2575	10.2575
C8	5.0886	3.9069	6.4152	2.5446	7.6320	1.5232	8.9440		10.1666	1.5231	5.2049	5.2049	4.1908	4.1908	6.5923	6.5923	2.7700	2.7700	7.7103	7.7103	2.1490	2.1490	9.0690	9.0690	1.0932	1.0932	11.0838	10.2575	10.2575	2.1763	2.1652	2.1652
C9	5.0781	6.4074	3.9010	7.6220	2.5347	8.9346	1.5231	10.1666		11.4614	5.1928	5.1928	6.5858	6.5858	4.1876	4.1876	7.6993	7.6993	2.7569	2.7569	9.0637	9.0637	2.1539	2.1539	10.2219	10.2219	1.0895	1.0911	1.0911	12.3322	11.5930	11.5930
C10	6.4074	5.0781	7.6220	3.9010	8.9346	2.5347	10.1666	1.5231	11.4614		6.5858	6.5858	5.1928	5.1928	7.6993	7.6993	4.1876	4.1876	9.0637	9.0637	2.7569	2.7569	10.2219	10.2219	2.1539	2.1539	12.3322	11.5930	11.5930	1.0895	1.0911	1.0911
H11	1.0946	2.1489	2.1492	2.7692	2.7691	4.1902	4.1908	5.2049	5.1928	6.5858		1.7508	2.4994	3.0516	3.0522	2.5001	3.0885	2.5442	2.5438	3.0880	4.3806	4.7175	4.7150	4.3782	5.3788	5.0861	6.1717	5.1099	5.4031	7.3590	6.7357	6.9608
H12	1.0946	2.1489	2.1492	2.7692	2.7691	4.1902	4.1908	5.2049	5.1928	6.5858	1.7508		3.0516	2.4994	2.5001	3.0522	2.5442	3.0885	3.0880	2.5438	4.7175	4.3806	4.3782	4.7150	5.0861	5.3788	6.1717	5.4031	5.1099	7.3590	6.9608	6.7357
H13	2.1489	1.0946	2.7692	2.1492	4.1902	2.7691	5.2049	4.1908	6.5858	5.1928	2.4994	3.0516		1.7508	3.0885	2.5442	3.0522	2.5001	4.3806	4.7175	2.5438	3.0880	5.3788	5.0861	4.7150	4.3782	7.3590	6.7357	6.9608	6.1717	5.1099	5.4031
H14	2.1489	1.0946	2.7692	2.1492	4.1902	2.7691	5.2049	4.1908	6.5858	5.1928	3.0516	2.4994	1.7508		2.5442	3.0885	2.5001	3.0522	4.7175	4.3806	3.0880	2.5438	5.0861	5.3788	4.3782	4.7150	7.3590	6.9608	6.7357	6.1717	5.4031	5.1099
H15	2.1493	2.7700	1.0947	4.1912	2.1488	5.2043	2.7700	6.5923	4.1876	7.6993	3.0522	2.5001	3.0885	2.5442		1.7510	4.3818	4.7187	3.0521	2.4999	5.3808	5.0880	2.5419	3.0862	6.7121	6.9366	4.8715	4.7386	4.4013	8.6597	7.8529	7.6541
H16	2.1493	2.7700	1.0947	4.1912	2.1488	5.2043	2.7700	6.5923	4.1876	7.6993	2.5001	3.0522	2.5442	3.0885	1.7510		4.7187	4.3818	2.4999	3.0521	5.0880	5.3808	3.0862	2.5419	6.9366	6.7121	4.8715	4.4013	4.7386	8.6597	7.6541	7.8529
H17	2.7700	2.1493	4.1912	1.0947	5.2043	2.1488	6.5923	2.7700	7.6993	4.1876	3.0885	2.5442	3.0522	2.5001	4.3818	4.7187		1.7510	5.3808	5.0880	3.0521	2.4999	6.7121	6.9366	2.5419	3.0862	8.6597	7.8529	7.6541	4.8715	4.7386	4.4013
H18	2.7700	2.1493	4.1912	1.0947	5.2043	2.1488	6.5923	2.7700	7.6993	4.1876	2.5442	3.0885	2.5001	3.0522	4.7187	4.3818	1.7510		5.0880	5.3808	2.4999	3.0521	6.9366	6.7121	3.0862	2.5419	8.6597	7.6541	7.8529	4.8715	4.4013	4.7386
H19	2.7692	4.1906	2.1494	5.2040	1.0948	6.5909	2.1490	7.7103	2.7569	9.0637	2.5438	3.0880	4.3806	4.7175	3.0521	2.4999	5.3808	5.0880		1.7508	6.7137	6.9383	3.0493	2.4970	7.8281	7.6299	3.7604	2.5661	3.1093	9.8751	9.1820	9.3484
H20	2.7692	4.1906	2.1494	5.2040	1.0948	6.5909	2.1490	7.7103	2.7569	9.0637	3.0880	2.5438	4.7175	4.3806	2.4999	3.0521	5.0880	5.3808	1.7508		6.9383	6.7137	2.4970	3.0493	7.6299	7.8281	3.7604	3.1093	2.5661	9.8751	9.3484	9.1820
H21	4.1906	2.7692	5.2040	2.1494	6.5909	1.0948	7.7103	2.1490	9.0637	2.7569	4.3806	4.7175	2.5438	3.0880	5.3808	5.0880	3.0521	2.4999	6.7137	6.9383		1.7508	7.8281	7.6299	3.0493	2.4970	9.8751	9.1820	9.3484	3.7604	2.5661	3.1093
H22	4.1906	2.7692	5.2040	2.1494	6.5909	1.0948	7.7103	2.1490	9.0637	2.7569	4.7175	4.3806	3.0880	2.5438	5.0880	5.3808	2.4999	3.0521	6.9383	6.7137	1.7508		7.6299	7.8281	2.4970	3.0493	9.8751	9.3484	9.1820	3.7604	3.1093	2.5661
H23	4.1880	5.2024	2.7671	6.5893	2.1463	7.7076	1.0932	9.0690	2.1539	10.2219	4.7150	4.3782	5.3788	5.0861	2.5419	3.0862	6.7121	6.9366	3.0493	2.4970	7.8281	7.6299		1.7495	9.1557	9.3214	2.5013	3.0647	2.5123	11.1703	10.3460	10.1960
H24	4.1880	5.2024	2.7671	6.5893	2.1463	7.7076	1.0932	9.0690	2.1539	10.2219	4.3782	4.7150	5.0861	5.3788	3.0862	2.5419	6.9366	6.7121	2.4970	3.0493	7.6299	7.8281	1.7495		9.3214	9.1557	2.5013	2.5123	3.0647	11.1703	10.1960	10.3460
H25	5.2024	4.1880	6.5893	2.7671	7.7076	2.1463	9.0690	1.0932	10.2219	2.1539	5.3788	5.0861	4.7150	4.3782	6.7121	6.9366	2.5419	3.0862	7.8281	7.6299	3.0493	2.4970	9.1557	9.3214		1.7495	11.1703	10.3460	10.1960	2.5013	3.0647	2.5123
H26	5.2024	4.1880	6.5893	2.7671	7.7076	2.1463	9.0690	1.0932	10.2219	2.1539	5.0861	5.3788	4.3782	4.7150	6.9366	6.7121	3.0862	2.5419	7.6299	7.8281	2.4970	3.0493	9.3214	9.1557	1.7495		11.1703	10.1960	10.3460	2.5013	2.5123	3.0647
H27	6.0088	7.2555	4.7137	8.5441	3.4871	9.7979	2.1763	11.0838	1.0895	12.3322	6.1717	6.1717	7.3590	7.3590	4.8715	4.8715	8.6597	8.6597	3.7604	3.7604	9.8751	9.8751	2.5013	2.5013	11.1703	11.1703		1.7632	1.7632	13.2355	12.4253	12.4253
H28	5.2269	6.6141	4.2130	7.7323	2.7923	9.0928	2.1652	10.2575	1.0911	11.5930	5.1099	5.4031	6.7357	6.9608	4.7386	4.4013	7.8529	7.6541	2.5661	3.1093	9.1820	9.3484	3.0647	2.5123	10.3460	10.1960	1.7632		1.7609	12.4253	11.6924	11.8243
H29	5.2269	6.6141	4.2130	7.7323	2.7923	9.0928	2.1652	10.2575	1.0911	11.5930	5.4031	5.1099	6.9608	6.7357	4.4013	4.7386	7.6541	7.8529	3.1093	2.5661	9.3484	9.1820	2.5123	3.0647	10.1960	10.3460	1.7632	1.7609		12.4253	11.8243	11.6924
H30	7.2555	6.0088	8.5441	4.7137	9.7979	3.4871	11.0838	2.1763	12.3322	1.0895	7.3590	7.3590	6.1717	6.1717	8.6597	8.6597	4.8715	4.8715	9.8751	9.8751	3.7604	3.7604	11.1703	11.1703	2.5013	2.5013	13.2355	12.4253	12.4253		1.7632	1.7632
H31	6.6141	5.2269	7.7323	4.2130	9.0928	2.7923	10.2575	2.1652	11.5930	1.0911	6.7357	6.9608	5.1099	5.4031	7.8529	7.6541	4.7386	4.4013	9.1820	9.3484	2.5661	3.1093	10.3460	10.1960	3.0647	2.5123	12.4253	11.6924	11.8243	1.7632		1.7609
H32	6.6141	5.2269	7.7323	4.2130	9.0928	2.7923	10.2575	2.1652	11.5930	1.0911	6.9608	6.7357	5.4031	5.1099	7.6541	7.8529	4.4013	4.7386	9.3484	9.1820	3.1093	2.5661	10.1960	10.3460	2.5123	3.0647	12.4253	11.8243	11.6924	1.7632	1.7609

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.277		C1	C2	H13	109.262
C1	C2	H14	109.262		C1	C3	C5	113.245
C1	C3	H15	109.303		C1	C3	H16	109.303
C2	C1	C3	113.277		C2	C1	H11	109.262
C2	C1	H12	109.262		C2	C4	C6	113.245
C2	C4	H17	109.303		C2	C4	H18	109.303
C3	C1	H11	109.295		C3	C1	H12	109.295
C3	C5	C7	113.308		C3	C5	H19	109.301
C3	C5	H20	109.301		C4	C2	H13	109.295
C4	C2	H14	109.295		C4	C6	C8	113.308
C4	C6	H21	109.301		C4	C6	H22	109.301
C5	C3	H15	109.266		C5	C3	H16	109.266
C5	C7	C9	112.624		C5	C7	H23	109.128
C5	C7	H24	109.128		C6	C4	H17	109.266
C6	C4	H18	109.266		C6	C8	C10	112.624
C6	C8	H25	109.128		C6	C8	H26	109.128
C7	C5	H19	109.250		C7	C5	H20	109.250
C7	C9	H27	111.742		C7	C9	H28	110.760
C7	C9	H29	110.760		C8	C6	H21	109.250
C8	C6	H22	109.250		C8	C10	H30	111.742
C8	C10	H31	110.760		C8	C10	H32	110.760
C9	C7	H23	109.732		C9	C7	H24	109.732
C10	C8	H25	109.732		C10	C8	H26	109.732
H11	C1	H12	106.206		H13	C2	H14	106.206
H15	C3	H16	106.216		H17	C4	H18	106.216
H19	C5	H20	106.182		H21	C6	H22	106.182
H23	C7	H24	106.295		H25	C8	H26	106.295
H27	C9	H28	107.911		H27	C9	H29	107.911
H28	C9	H29	107.597		H30	C10	H31	107.911
H30	C10	H32	107.911		H31	C10	H32	107.597

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.173
2	C	-0.173
3	C	-0.245
4	C	-0.245
5	C	-0.154
6	C	-0.154
7	C	-0.407
8	C	-0.407
9	C	-0.982
10	C	-0.982
11	H	0.136
12	H	0.136
13	H	0.136
14	H	0.136
15	H	0.148
16	H	0.148
17	H	0.148
18	H	0.148
19	H	0.187
20	H	0.187
21	H	0.187
22	H	0.187
23	H	0.213
24	H	0.213
25	H	0.213
26	H	0.213
27	H	0.174
28	H	0.208
29	H	0.208
30	H	0.174
31	H	0.208
32	H	0.208

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 -69.601 0.013 0.000 y 0.013 -71.340 0.000 z 0.000 0.000 -67.430

Traceless   x y z x -0.216 0.013 0.000 y 0.013 -2.824 0.000 z 0.000 0.000 3.041

Polar 3z2-r2 6.081 x2-y2 1.739 xy 0.013 xz 0.000 yz 0.000

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

	x	y	z
x	18.518	-3.140	0.000
y	-3.140	22.155	0.000
z	0.000	0.000	15.434

<r²> (average value of r²) Ų

<r2>	1247.632
(<r2>)1/2	35.322