All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-69.653592
Energy at 298.15K	-69.677002
HF Energy	-69.653592
Nuclear repulsion energy	291.970961

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 B3LYP/CEP-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	3105	3007	0.00
2	Ag	3023	2928	0.00
3	Ag	3018	2923	0.00
4	Ag	3010	2914	0.00
5	Ag	3007	2912	0.00
6	Ag	3003	2908	0.00
7	Ag	1521	1473	0.00
8	Ag	1513	1465	0.00
9	Ag	1503	1455	0.00
10	Ag	1499	1451	0.00
11	Ag	1495	1448	0.00
12	Ag	1423	1378	0.00
13	Ag	1397	1353	0.00
14	Ag	1393	1349	0.00
15	Ag	1351	1308	0.00
16	Ag	1283	1243	0.00
17	Ag	1151	1115	0.00
18	Ag	1085	1051	0.00
19	Ag	1079	1045	0.00
20	Ag	1032	999	0.00
21	Ag	1019	987	0.00
22	Ag	890	862	0.00
23	Ag	494	478	0.00
24	Ag	352	340	0.00
25	Ag	217	210	0.00
26	Ag	131	127	0.00
27	Au	3110	3011	442.25
28	Au	3092	2994	215.99
29	Au	3069	2972	6.53
30	Au	3046	2950	0.01
31	Au	3031	2935	0.01
32	Au	1510	1462	19.83
33	Au	1330	1288	0.02
34	Au	1323	1281	0.78
35	Au	1285	1245	0.01
36	Au	1211	1173	0.32
37	Au	1046	1013	0.46
38	Au	919	890	1.24
39	Au	799	774	1.94
40	Au	735	711	3.83
41	Au	723	700	16.63
42	Au	234	226	0.01
43	Au	141	136	0.00
44	Au	119	115	0.00
45	Au	49	47	0.00
46	Au	29	28	0.01
47	Bg	3109	3011	0.00
48	Bg	3080	2983	0.00
49	Bg	3057	2961	0.00
50	Bg	3038	2942	0.00
51	Bg	3026	2930	0.00
52	Bg	1510	1462	0.00
53	Bg	1331	1289	0.00
54	Bg	1322	1280	0.00
55	Bg	1310	1269	0.00
56	Bg	1251	1212	0.00
57	Bg	1168	1131	0.00
58	Bg	986	955	0.00
59	Bg	855	828	0.00
60	Bg	758	734	0.00
61	Bg	725	702	0.00
62	Bg	233	226	0.00
63	Bg	149	145	0.00
64	Bg	98	95	0.00
65	Bg	72	70	0.00
66	Bu	3105	3007	177.84
67	Bu	3023	2928	71.77
68	Bu	3021	2925	427.91
69	Bu	3013	2918	18.02
70	Bu	3006	2911	2.11
71	Bu	3003	2908	1.06
72	Bu	1523	1475	29.28
73	Bu	1518	1470	2.69
74	Bu	1507	1460	1.43
75	Bu	1499	1452	0.32
76	Bu	1496	1448	0.02
77	Bu	1423	1378	11.82
78	Bu	1398	1354	1.20
79	Bu	1377	1334	1.06
80	Bu	1318	1276	0.59
81	Bu	1245	1206	0.66
82	Bu	1116	1081	17.23
83	Bu	1083	1049	0.48
84	Bu	1057	1023	0.27
85	Bu	985	954	0.06
86	Bu	902	873	7.29
87	Bu	466	451	0.10
88	Bu	392	379	0.20
89	Bu	235	228	0.06
90	Bu	54	53	0.01

Unscaled Zero Point Vibrational Energy (zpe) 66315.2 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 64219.6 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 B3LYP/CEP-31G

A	B	C
0.27536	0.00819	0.00807

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.778	0.000
C2	-0.002	-0.778	0.000
C3	-1.429	1.391	0.000
C4	1.429	-1.391	0.000
C5	-1.429	2.947	0.000
C6	1.429	-2.947	0.000
C7	-2.860	3.560	0.000
C8	2.860	-3.560	0.000
C9	-2.845	5.116	0.000
C10	2.845	-5.116	0.000
H11	0.556	1.143	0.888
H12	0.556	1.143	-0.888
H13	-0.556	-1.143	0.888
H14	-0.556	-1.143	-0.888
H15	-1.983	1.026	-0.888
H16	-1.983	1.026	0.888
H17	1.983	-1.026	-0.888
H18	1.983	-1.026	0.888
H19	-0.875	3.315	0.887
H20	-0.875	3.315	-0.887
H21	0.875	-3.315	0.887
H22	0.875	-3.315	-0.887
H23	-3.413	3.195	-0.887
H24	-3.413	3.195	0.887
H25	3.413	-3.195	-0.887
H26	3.413	-3.195	0.887
H27	-3.868	5.532	0.000
H28	-2.320	5.505	0.893
H29	-2.320	5.505	-0.893
H30	3.868	-5.532	0.000
H31	2.320	-5.505	0.893
H32	2.320	-5.505	-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		1.5563	1.5564	2.5965	2.5985	3.9894	3.9911	5.1951	5.1882	6.5436	1.1084	1.1084	2.1886	2.1886	2.1884	2.1884	2.8226	2.8226	2.8266	2.8266	4.2778	4.2778	4.2769	4.2769	5.3114	5.3114	6.1297	5.3415	5.3415	7.4001	6.7564	6.7564
C2	1.5563		2.5965	1.5564	3.9894	2.5985	5.1951	3.9911	6.5436	5.1882	2.1886	2.1886	1.1084	1.1084	2.8226	2.8226	2.1884	2.1884	4.2778	4.2778	2.8266	2.8266	5.3114	5.3114	4.2769	4.2769	7.4001	6.7564	6.7564	6.1297	5.3415	5.3415
C3	1.5564	2.5965		3.9883	1.5563	5.1950	2.5986	6.5504	3.9846	7.7847	2.1888	2.1888	2.8231	2.8231	1.1084	1.1084	4.2743	4.2743	2.1894	2.1894	5.3139	5.3139	2.8248	2.8248	6.7280	6.7280	4.8056	4.3029	4.3029	8.7168	7.8999	7.8999
C4	2.5965	1.5564	3.9883		5.1950	1.5563	6.5504	2.5986	7.7847	3.9846	2.8231	2.8231	2.1888	2.1888	4.2743	4.2743	1.1084	1.1084	5.3139	5.3139	2.1894	2.1894	6.7280	6.7280	2.8248	2.8248	8.7168	7.8999	7.8999	4.8056	4.3029	4.3029
C5	2.5985	3.9894	1.5563	5.1950		6.5509	1.5567	7.7936	2.5897	9.1256	2.8258	2.8258	4.2754	4.2754	2.1882	2.1882	5.3117	5.3117	1.1086	1.1086	6.7310	6.7310	2.1878	2.1878	7.8716	7.8716	3.5537	2.8518	2.8518	9.9975	9.2894	9.2894
C6	3.9894	2.5985	5.1950	1.5563	6.5509		7.7936	1.5567	9.1256	2.5897	4.2754	4.2754	2.8258	2.8258	5.3117	5.3117	2.1882	2.1882	6.7310	6.7310	1.1086	1.1086	7.8716	7.8716	2.1878	2.1878	9.9975	9.2894	9.2894	3.5537	2.8518	2.8518
C7	3.9911	5.1951	2.5986	6.5504	1.5567	7.7936		9.1332	1.5556	10.3833	4.2781	4.2781	5.3115	5.3115	2.8250	2.8250	6.7284	6.7284	2.1880	2.1880	7.8739	7.8739	1.1076	1.1076	9.2613	9.2613	2.2143	2.2067	2.2067	11.3105	10.4789	10.4789
C8	5.1951	3.9911	6.5504	2.5986	7.7936	1.5567	9.1332		10.3833	1.5556	5.3115	5.3115	4.2781	4.2781	6.7284	6.7284	2.8250	2.8250	7.8739	7.8739	2.1880	2.1880	9.2613	9.2613	1.1076	1.1076	11.3105	10.4789	10.4789	2.2143	2.2067	2.2067
C9	5.1882	6.5436	3.9846	7.7847	2.5897	9.1256	1.5556	10.3833		11.7069	5.3046	5.3046	6.7226	6.7226	4.2730	4.2730	7.8620	7.8620	2.8127	2.8127	9.2570	9.2570	2.1907	2.1907	10.4412	10.4412	1.1049	1.1059	1.1059	12.5868	11.8436	11.8436
C10	6.5436	5.1882	7.7847	3.9846	9.1256	2.5897	10.3833	1.5556	11.7069		6.7226	6.7226	5.3046	5.3046	7.8620	7.8620	4.2730	4.2730	9.2570	9.2570	2.8127	2.8127	10.4412	10.4412	2.1907	2.1907	12.5868	11.8436	11.8436	1.1049	1.1059	1.1059
H11	1.1084	2.1886	2.1888	2.8231	2.8258	4.2754	4.2781	5.3115	5.3046	6.7226		1.7752	2.5423	3.1007	3.1007	2.5423	3.1447	2.5957	2.6010	3.1489	4.4688	4.8083	4.8083	4.4688	5.4889	5.1941	6.2950	5.2253	5.5202	7.5036	6.8778	7.1045
H12	1.1084	2.1886	2.1888	2.8231	2.8258	4.2754	4.2781	5.3115	5.3046	6.7226	1.7752		3.1007	2.5423	2.5423	3.1007	2.5957	3.1447	3.1489	2.6010	4.8083	4.4688	4.4688	4.8083	5.1941	5.4889	6.2950	5.5202	5.2253	7.5036	7.1045	6.8778
H13	2.1886	1.1084	2.8231	2.1888	4.2754	2.8258	5.3115	4.2781	6.7226	5.3046	2.5423	3.1007		1.7752	3.1447	2.5957	3.1007	2.5423	4.4688	4.8083	2.6010	3.1489	5.4889	5.1941	4.8083	4.4688	7.5036	6.8778	7.1045	6.2950	5.2253	5.5202
H14	2.1886	1.1084	2.8231	2.1888	4.2754	2.8258	5.3115	4.2781	6.7226	5.3046	3.1007	2.5423	1.7752		2.5957	3.1447	2.5423	3.1007	4.8083	4.4688	3.1489	2.6010	5.1941	5.4889	4.4688	4.8083	7.5036	7.1045	6.8778	6.2950	5.5202	5.2253
H15	2.1884	2.8226	1.1084	4.2743	2.1882	5.3117	2.8250	6.7284	4.2730	7.8620	3.1007	2.5423	3.1447	2.5957		1.7751	4.4653	4.8052	3.1012	2.5430	5.4914	5.1967	2.5984	3.1466	6.8510	7.0771	4.9643	4.8318	4.4920	8.8331	8.0210	7.8210
H16	2.1884	2.8226	1.1084	4.2743	2.1882	5.3117	2.8250	6.7284	4.2730	7.8620	2.5423	3.1007	2.5957	3.1447	1.7751		4.8052	4.4653	2.5430	3.1012	5.1967	5.4914	3.1466	2.5984	7.0771	6.8510	4.9643	4.4920	4.8318	8.8331	7.8210	8.0210
H17	2.8226	2.1884	4.2743	1.1084	5.3117	2.1882	6.7284	2.8250	7.8620	4.2730	3.1447	2.5957	3.1007	2.5423	4.4653	4.8052		1.7751	5.4914	5.1967	3.1012	2.5430	6.8510	7.0771	2.5984	3.1466	8.8331	8.0210	7.8210	4.9643	4.8318	4.4920
H18	2.8226	2.1884	4.2743	1.1084	5.3117	2.1882	6.7284	2.8250	7.8620	4.2730	2.5957	3.1447	2.5423	3.1007	4.8052	4.4653	1.7751		5.1967	5.4914	2.5430	3.1012	7.0771	6.8510	3.1466	2.5984	8.8331	7.8210	8.0210	4.9643	4.4920	4.8318
H19	2.8266	4.2778	2.1894	5.3139	1.1086	6.7310	2.1880	7.8739	2.8127	9.2570	2.6010	3.1489	4.4688	4.8083	3.1012	2.5430	5.4914	5.1967		1.7747	6.8561	7.0821	3.0994	2.5412	7.9945	7.7951	3.8292	2.6243	3.1710	10.0766	9.3804	9.5478
H20	2.8266	4.2778	2.1894	5.3139	1.1086	6.7310	2.1880	7.8739	2.8127	9.2570	3.1489	2.6010	4.8083	4.4688	2.5430	3.1012	5.1967	5.4914	1.7747		7.0821	6.8561	2.5412	3.0994	7.7951	7.9945	3.8292	3.1710	2.6243	10.0766	9.5478	9.3804
H21	4.2778	2.8266	5.3139	2.1894	6.7310	1.1086	7.8739	2.1880	9.2570	2.8127	4.4688	4.8083	2.6010	3.1489	5.4914	5.1967	3.1012	2.5430	6.8561	7.0821		1.7747	7.9945	7.7951	3.0994	2.5412	10.0766	9.3804	9.5478	3.8292	2.6243	3.1710
H22	4.2778	2.8266	5.3139	2.1894	6.7310	1.1086	7.8739	2.1880	9.2570	2.8127	4.8083	4.4688	3.1489	2.6010	5.1967	5.4914	2.5430	3.1012	7.0821	6.8561	1.7747		7.7951	7.9945	2.5412	3.0994	10.0766	9.5478	9.3804	3.8292	3.1710	2.6243
H23	4.2769	5.3114	2.8248	6.7280	2.1878	7.8716	1.1076	9.2613	2.1907	10.4412	4.8083	4.4688	5.4889	5.1941	2.5984	3.1466	6.8510	7.0771	3.0994	2.5412	7.9945	7.7951		1.7742	9.3507	9.5175	2.5403	3.1141	2.5554	11.4001	10.5703	10.4194
H24	4.2769	5.3114	2.8248	6.7280	2.1878	7.8716	1.1076	9.2613	2.1907	10.4412	4.4688	4.8083	5.1941	5.4889	3.1466	2.5984	7.0771	6.8510	2.5412	3.0994	7.7951	7.9945	1.7742		9.5175	9.3507	2.5403	2.5554	3.1141	11.4001	10.4194	10.5703
H25	5.3114	4.2769	6.7280	2.8248	7.8716	2.1878	9.2613	1.1076	10.4412	2.1907	5.4889	5.1941	4.8083	4.4688	6.8510	7.0771	2.5984	3.1466	7.9945	7.7951	3.0994	2.5412	9.3507	9.5175		1.7742	11.4001	10.5703	10.4194	2.5403	3.1141	2.5554
H26	5.3114	4.2769	6.7280	2.8248	7.8716	2.1878	9.2613	1.1076	10.4412	2.1907	5.1941	5.4889	4.4688	4.8083	7.0771	6.8510	3.1466	2.5984	7.7951	7.9945	2.5412	3.0994	9.5175	9.3507	1.7742		11.4001	10.4194	10.5703	2.5403	2.5554	3.1141
H27	6.1297	7.4001	4.8056	8.7168	3.5537	9.9975	2.2143	11.3105	1.1049	12.5868	6.2950	6.2950	7.5036	7.5036	4.9643	4.9643	8.8331	8.8331	3.8292	3.8292	10.0766	10.0766	2.5403	2.5403	11.4001	11.4001		1.7871	1.7871	13.4998	12.6846	12.6846
H28	5.3415	6.7564	4.3029	7.8999	2.8518	9.2894	2.2067	10.4789	1.1059	11.8436	5.2253	5.5202	6.8778	7.1045	4.8318	4.4920	8.0210	7.8210	2.6243	3.1710	9.3804	9.5478	3.1141	2.5554	10.5703	10.4194	1.7871		1.7851	12.6846	11.9479	12.0805
H29	5.3415	6.7564	4.3029	7.8999	2.8518	9.2894	2.2067	10.4789	1.1059	11.8436	5.5202	5.2253	7.1045	6.8778	4.4920	4.8318	7.8210	8.0210	3.1710	2.6243	9.5478	9.3804	2.5554	3.1141	10.4194	10.5703	1.7871	1.7851		12.6846	12.0805	11.9479
H30	7.4001	6.1297	8.7168	4.8056	9.9975	3.5537	11.3105	2.2143	12.5868	1.1049	7.5036	7.5036	6.2950	6.2950	8.8331	8.8331	4.9643	4.9643	10.0766	10.0766	3.8292	3.8292	11.4001	11.4001	2.5403	2.5403	13.4998	12.6846	12.6846		1.7871	1.7871
H31	6.7564	5.3415	7.8999	4.3029	9.2894	2.8518	10.4789	2.2067	11.8436	1.1059	6.8778	7.1045	5.2253	5.5202	8.0210	7.8210	4.8318	4.4920	9.3804	9.5478	2.6243	3.1710	10.5703	10.4194	3.1141	2.5554	12.6846	11.9479	12.0805	1.7871		1.7851
H32	6.7564	5.3415	7.8999	4.3029	9.2894	2.8518	10.4789	2.2067	11.8436	1.1059	7.1045	6.8778	5.5202	5.2253	7.8210	8.0210	4.4920	4.8318	9.5478	9.3804	3.1710	2.6243	10.4194	10.5703	2.5554	3.1141	12.6846	12.0805	11.9479	1.7871	1.7851

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.057		C1	C2	H13	109.285
C1	C2	H14	109.285		C1	C3	C5	113.194
C1	C3	H15	109.260		C1	C3	H16	109.260
C2	C1	C3	113.057		C2	C1	H11	109.285
C2	C1	H12	109.285		C2	C4	C6	113.194
C2	C4	H17	109.260		C2	C4	H18	109.260
C3	C1	H11	109.290		C3	C1	H12	109.290
C3	C5	C7	113.185		C3	C5	H19	109.340
C3	C5	H20	109.340		C4	C2	H13	109.290
C4	C2	H14	109.290		C4	C6	C8	113.185
C4	C6	H21	109.340		C4	C6	H22	109.340
C5	C3	H15	109.252		C5	C3	H16	109.252
C5	C7	C9	112.627		C5	C7	H23	109.244
C5	C7	H24	109.244		C6	C4	H17	109.252
C6	C4	H18	109.252		C6	C8	C10	112.627
C6	C8	H25	109.244		C6	C8	H26	109.244
C7	C5	H19	109.199		C7	C5	H20	109.199
C7	C9	H27	111.548		C7	C9	H28	110.886
C7	C9	H29	110.886		C8	C6	H21	109.199
C8	C6	H22	109.199		C8	C10	H30	111.548
C8	C10	H31	110.886		C8	C10	H32	110.886
C9	C7	H23	109.547		C9	C7	H24	109.547
C10	C8	H25	109.547		C10	C8	H26	109.547
H11	C1	H12	106.416		H13	C2	H14	106.416
H15	C3	H16	106.397		H17	C4	H18	106.397
H19	C5	H20	106.347		H21	C6	H22	106.347
H23	C7	H24	106.440		H25	C8	H26	106.440
H27	C9	H28	107.869		H27	C9	H29	107.869
H28	C9	H29	107.622		H30	C10	H31	107.869
H30	C10	H32	107.869		H31	C10	H32	107.622

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.217
2	C	-0.217
3	C	-0.216
4	C	-0.216
5	C	-0.247
6	C	-0.247
7	C	-0.143
8	C	-0.143
9	C	-0.401
10	C	-0.401
11	H	0.102
12	H	0.102
13	H	0.102
14	H	0.102
15	H	0.099
16	H	0.099
17	H	0.099
18	H	0.099
19	H	0.100
20	H	0.100
21	H	0.100
22	H	0.100
23	H	0.105
24	H	0.105
25	H	0.105
26	H	0.105
27	H	0.161
28	H	0.125
29	H	0.125
30	H	0.161
31	H	0.125
32	H	0.125

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 -68.308 0.703 0.000 y 0.703 -70.332 0.000 z 0.000 0.000 -65.604

Traceless   x y z x -0.340 0.703 0.000 y 0.703 -3.375 0.000 z 0.000 0.000 3.716

Polar 3z2-r2 7.431 x2-y2 2.023 xy 0.703 xz 0.000 yz 0.000

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

	x	y	z
x	15.793	-3.210	0.000
y	-3.210	19.370	0.000
z	0.000	0.000	13.108

<r²> (average value of r²) Ų

<r2>	1016.443
(<r2>)1/2	31.882