All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-394.347977
Energy at 298.15K	-394.371707
HF Energy	-394.347977
Nuclear repulsion energy	518.868994

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 mPW1PW91/6-311G**

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	3123	2988	0.00
2	Ag	3046	2914	0.00
3	Ag	3038	2907	0.00
4	Ag	3027	2896	0.00
5	Ag	3023	2892	0.00
6	Ag	3020	2890	0.00
7	Ag	1513	1447	0.00
8	Ag	1503	1438	0.00
9	Ag	1492	1428	0.00
10	Ag	1489	1425	0.00
11	Ag	1485	1420	0.00
12	Ag	1416	1355	0.00
13	Ag	1413	1351	0.00
14	Ag	1405	1344	0.00
15	Ag	1352	1293	0.00
16	Ag	1276	1220	0.00
17	Ag	1165	1115	0.00
18	Ag	1095	1048	0.00
19	Ag	1091	1043	0.00
20	Ag	1048	1003	0.00
21	Ag	1038	993	0.00
22	Ag	904	865	0.00
23	Ag	503	481	0.00
24	Ag	357	341	0.00
25	Ag	224	215	0.00
26	Ag	132	127	0.00
27	Au	3117	2982	132.02
28	Au	3090	2956	190.81
29	Au	3076	2943	4.89
30	Au	3057	2925	0.09
31	Au	3044	2913	0.08
32	Au	1502	1437	16.82
33	Au	1343	1284	0.01
34	Au	1336	1278	0.90
35	Au	1297	1241	0.08
36	Au	1226	1173	0.06
37	Au	1054	1009	0.15
38	Au	930	890	0.68
39	Au	804	769	0.96
40	Au	740	708	1.73
41	Au	733	701	7.96
42	Au	249	238	0.00
43	Au	154	147	0.00
44	Au	128	123	0.00
45	Au	55	52	0.01
46	Au	30	29	0.00
47	Bg	3117	2982	0.00
48	Bg	3083	2950	0.00
49	Bg	3067	2934	0.00
50	Bg	3050	2917	0.00
51	Bg	3043	2911	0.00
52	Bg	1502	1437	0.00
53	Bg	1344	1286	0.00
54	Bg	1331	1273	0.00
55	Bg	1324	1266	0.00
56	Bg	1262	1207	0.00
57	Bg	1204	1152	0.00
58	Bg	997	954	0.00
59	Bg	863	826	0.00
60	Bg	762	729	0.00
61	Bg	733	701	0.00
62	Bg	248	237	0.00
63	Bg	163	156	0.00
64	Bg	107	102	0.00
65	Bg	77	74	0.00
66	Bu	3123	2988	83.77
67	Bu	3046	2914	99.22
68	Bu	3040	2908	211.76
69	Bu	3034	2902	14.47
70	Bu	3023	2892	3.76
71	Bu	3020	2890	0.22
72	Bu	1515	1450	19.45
73	Bu	1509	1443	2.14
74	Bu	1497	1432	1.14
75	Bu	1488	1424	0.35
76	Bu	1485	1421	0.02
77	Bu	1415	1354	0.43
78	Bu	1413	1352	7.90
79	Bu	1384	1324	0.57
80	Bu	1314	1257	0.74
81	Bu	1236	1183	0.29
82	Bu	1122	1074	7.32
83	Bu	1095	1047	0.28
84	Bu	1072	1025	0.45
85	Bu	1008	965	0.01
86	Bu	913	873	4.61
87	Bu	473	452	0.04
88	Bu	401	384	0.11
89	Bu	238	228	0.01
90	Bu	54	52	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66666.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 63779.9 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 mPW1PW91/6-311G**

A	B	C
0.28584	0.00849	0.00837

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

Geometric Data calculated at mPW1PW91/6-311G**

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	-1.394	1.374	0.000
C4	1.394	-1.374	0.000
C5	-1.394	2.898	0.000
C6	1.394	-2.898	0.000
C7	-2.791	3.508	0.000
C8	2.791	-3.508	0.000
C9	-2.781	5.031	0.000
C10	2.781	-5.031	0.000
H11	0.556	1.123	0.876
H12	0.556	1.123	-0.876
H13	-0.556	-1.123	0.876
H14	-0.556	-1.123	-0.876
H15	-1.947	1.012	-0.876
H16	-1.947	1.012	0.876
H17	1.947	-1.012	-0.876
H18	1.947	-1.012	0.876
H19	-0.842	3.261	0.876
H20	-0.842	3.261	-0.876
H21	0.842	-3.261	0.876
H22	0.842	-3.261	-0.876
H23	-3.342	3.145	-0.875
H24	-3.342	3.145	0.875
H25	3.342	-3.145	-0.875
H26	3.342	-3.145	0.875
H27	-3.794	5.439	0.000
H28	-2.266	5.422	0.882
H29	-2.266	5.422	-0.882
H30	3.794	-5.439	0.000
H31	2.266	-5.422	0.882
H32	2.266	-5.422	-0.882

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		1.5245	1.5244	2.5493	2.5518	3.9158	3.9170	5.1001	5.0960	6.4250	1.0970	1.0970	2.1521	2.1521	2.1517	2.1517	2.7743	2.7743	2.7789	2.7789	4.2020	4.2020	4.1986	4.1986	5.2138	5.2138	6.0243	5.2567	5.2567	7.2691	6.6438	6.6438
C2	1.5245		2.5493	1.5244	3.9158	2.5518	5.1001	3.9170	6.4250	5.0960	2.1521	2.1521	1.0970	1.0970	2.7743	2.7743	2.1517	2.1517	4.2020	4.2020	2.7789	2.7789	5.2138	5.2138	4.1986	4.1986	7.2691	6.6438	6.6438	6.0243	5.2567	5.2567
C3	1.5244	2.5493		3.9142	1.5243	5.1010	2.5508	6.4301	3.9113	7.6453	2.1522	2.1522	2.7752	2.7752	1.0970	1.0970	4.1978	4.1978	2.1525	2.1525	5.2196	5.2196	2.7744	2.7744	6.6040	6.6040	4.7215	4.2335	4.2335	8.5638	7.7685	7.7685
C4	2.5493	1.5244	3.9142		5.1010	1.5243	6.4301	2.5508	7.6453	3.9113	2.7752	2.7752	2.1522	2.1522	4.1978	4.1978	1.0970	1.0970	5.2196	5.2196	2.1525	2.1525	6.6040	6.6040	2.7744	2.7744	8.5638	7.7685	7.7685	4.7215	4.2335	4.2335
C5	2.5518	3.9158	1.5243	5.1010		6.4317	1.5247	7.6518	2.5443	8.9609	2.7787	2.7787	4.1994	4.1994	2.1515	2.1515	5.2171	5.2171	1.0972	1.0972	6.6103	6.6103	2.1500	2.1500	7.7272	7.7272	3.4959	2.8118	2.8118	9.8200	9.1317	9.1317
C6	3.9158	2.5518	5.1010	1.5243	6.4317		7.6518	1.5247	8.9609	2.5443	4.1994	4.1994	2.7787	2.7787	5.2171	5.2171	2.1515	2.1515	6.6103	6.6103	1.0972	1.0972	7.7272	7.7272	2.1500	2.1500	9.8200	9.1317	9.1317	3.4959	2.8118	2.8118
C7	3.9170	5.1001	2.5508	6.4301	1.5247	7.6518		8.9657	1.5230	10.1961	4.2024	4.2024	5.2158	5.2158	2.7763	2.7763	6.6067	6.6067	2.1516	2.1516	7.7317	7.7317	1.0960	1.0960	9.0907	9.0907	2.1766	2.1717	2.1717	11.1097	10.2999	10.2999
C8	5.1001	3.9170	6.4301	2.5508	7.6518	1.5247	8.9657		10.1961	1.5230	5.2158	5.2158	4.2024	4.2024	6.6067	6.6067	2.7763	2.7763	7.7317	7.7317	2.1516	2.1516	9.0907	9.0907	1.0960	1.0960	11.1097	10.2999	10.2999	2.1766	2.1717	2.1717
C9	5.0960	6.4250	3.9113	7.6453	2.5443	8.9609	1.5230	10.1961		11.4968	5.2132	5.2132	6.6018	6.6018	4.1966	4.1966	7.7228	7.7228	2.7681	2.7681	9.0908	9.0908	2.1536	2.1536	10.2518	10.2518	1.0923	1.0936	1.0936	12.3639	11.6406	11.6406
C10	6.4250	5.0960	7.6453	3.9113	8.9609	2.5443	10.1961	1.5230	11.4968		6.6018	6.6018	5.2132	5.2132	7.7228	7.7228	4.1966	4.1966	9.0908	9.0908	2.7681	2.7681	10.2518	10.2518	2.1536	2.1536	12.3639	11.6406	11.6406	1.0923	1.0936	1.0936
H11	1.0970	2.1521	2.1522	2.7752	2.7787	4.1994	4.2024	5.2158	5.2132	6.6018		1.7518	2.5054	3.0571	3.0569	2.5053	3.0921	2.5481	2.5544	3.0974	4.3928	4.7292	4.7275	4.3913	5.3888	5.0964	6.1909	5.1424	5.4344	7.3700	6.7640	6.9886
H12	1.0970	2.1521	2.1522	2.7752	2.7787	4.1994	4.2024	5.2158	5.2132	6.6018	1.7518		3.0571	2.5054	2.5053	3.0569	2.5481	3.0921	3.0974	2.5544	4.7292	4.3928	4.3913	4.7275	5.0964	5.3888	6.1909	5.4344	5.1424	7.3700	6.9886	6.7640
H13	2.1521	1.0970	2.7752	2.1522	4.1994	2.7787	5.2158	4.2024	6.6018	5.2132	2.5054	3.0571		1.7518	3.0921	2.5481	3.0569	2.5053	4.3928	4.7292	2.5544	3.0974	5.3888	5.0964	4.7275	4.3913	7.3700	6.7640	6.9886	6.1909	5.1424	5.4344
H14	2.1521	1.0970	2.7752	2.1522	4.1994	2.7787	5.2158	4.2024	6.6018	5.2132	3.0571	2.5054	1.7518		2.5481	3.0921	2.5053	3.0569	4.7292	4.3928	3.0974	2.5544	5.0964	5.3888	4.3913	4.7275	7.3700	6.9886	6.7640	6.1909	5.4344	5.1424
H15	2.1517	2.7743	1.0970	4.1978	2.1515	5.2171	2.7763	6.6067	4.1966	7.7228	3.0569	2.5053	3.0921	2.5481		1.7516	4.3887	4.7253	3.0572	2.5056	5.3947	5.1025	2.5483	3.0919	6.7271	6.9513	4.8766	4.7574	4.4209	8.6807	7.8887	7.6904
H16	2.1517	2.7743	1.0970	4.1978	2.1515	5.2171	2.7763	6.6067	4.1966	7.7228	2.5053	3.0569	2.5481	3.0921	1.7516		4.7253	4.3887	2.5056	3.0572	5.1025	5.3947	3.0919	2.5483	6.9513	6.7271	4.8766	4.4209	4.7574	8.6807	7.6904	7.8887
H17	2.7743	2.1517	4.1978	1.0970	5.2171	2.1515	6.6067	2.7763	7.7228	4.1966	3.0921	2.5481	3.0569	2.5053	4.3887	4.7253		1.7516	5.3947	5.1025	3.0572	2.5056	6.7271	6.9513	2.5483	3.0919	8.6807	7.8887	7.6904	4.8766	4.7574	4.4209
H18	2.7743	2.1517	4.1978	1.0970	5.2171	2.1515	6.6067	2.7763	7.7228	4.1966	2.5481	3.0921	2.5053	3.0569	4.7253	4.3887	1.7516		5.1025	5.3947	2.5056	3.0572	6.9513	6.7271	3.0919	2.5483	8.6807	7.6904	7.8887	4.8766	4.4209	4.7574
H19	2.7789	4.2020	2.1525	5.2196	1.0972	6.6103	2.1516	7.7317	2.7681	9.0908	2.5544	3.0974	4.3928	4.7292	3.0572	2.5056	5.3947	5.1025		1.7517	6.7354	6.9594	3.0549	2.5033	7.8486	7.6508	3.7726	2.5880	3.1283	9.8973	9.2218	9.3878
H20	2.7789	4.2020	2.1525	5.2196	1.0972	6.6103	2.1516	7.7317	2.7681	9.0908	3.0974	2.5544	4.7292	4.3928	2.5056	3.0572	5.1025	5.3947	1.7517		6.9594	6.7354	2.5033	3.0549	7.6508	7.8486	3.7726	3.1283	2.5880	9.8973	9.3878	9.2218
H21	4.2020	2.7789	5.2196	2.1525	6.6103	1.0972	7.7317	2.1516	9.0908	2.7681	4.3928	4.7292	2.5544	3.0974	5.3947	5.1025	3.0572	2.5056	6.7354	6.9594		1.7517	7.8486	7.6508	3.0549	2.5033	9.8973	9.2218	9.3878	3.7726	2.5880	3.1283
H22	4.2020	2.7789	5.2196	2.1525	6.6103	1.0972	7.7317	2.1516	9.0908	2.7681	4.7292	4.3928	3.0974	2.5544	5.1025	5.3947	2.5056	3.0572	6.9594	6.7354	1.7517		7.6508	7.8486	2.5033	3.0549	9.8973	9.3878	9.2218	3.7726	3.1283	2.5880
H23	4.1986	5.2138	2.7744	6.6040	2.1500	7.7272	1.0960	9.0907	2.1536	10.2518	4.7275	4.3913	5.3888	5.0964	2.5483	3.0919	6.7271	6.9513	3.0549	2.5033	7.8486	7.6508		1.7503	9.1780	9.3434	2.4974	3.0708	2.5185	11.1975	10.3884	10.2387
H24	4.1986	5.2138	2.7744	6.6040	2.1500	7.7272	1.0960	9.0907	2.1536	10.2518	4.3913	4.7275	5.0964	5.3888	3.0919	2.5483	6.9513	6.7271	2.5033	3.0549	7.6508	7.8486	1.7503		9.3434	9.1780	2.4974	2.5185	3.0708	11.1975	10.2387	10.3884
H25	5.2138	4.1986	6.6040	2.7744	7.7272	2.1500	9.0907	1.0960	10.2518	2.1536	5.3888	5.0964	4.7275	4.3913	6.7271	6.9513	2.5483	3.0919	7.8486	7.6508	3.0549	2.5033	9.1780	9.3434		1.7503	11.1975	10.3884	10.2387	2.4974	3.0708	2.5185
H26	5.2138	4.1986	6.6040	2.7744	7.7272	2.1500	9.0907	1.0960	10.2518	2.1536	5.0964	5.3888	4.3913	4.7275	6.9513	6.7271	3.0919	2.5483	7.6508	7.8486	2.5033	3.0549	9.3434	9.1780	1.7503		11.1975	10.2387	10.3884	2.4974	2.5185	3.0708
H27	6.0243	7.2691	4.7215	8.5638	3.4959	9.8200	2.1766	11.1097	1.0923	12.3639	6.1909	6.1909	7.3700	7.3700	4.8766	4.8766	8.6807	8.6807	3.7726	3.7726	9.8973	9.8973	2.4974	2.4974	11.1975	11.1975		1.7646	1.7646	13.2643	12.4687	12.4687
H28	5.2567	6.6438	4.2335	7.7685	2.8118	9.1317	2.1717	10.2999	1.0936	11.6406	5.1424	5.4344	6.7640	6.9886	4.7574	4.4209	7.8887	7.6904	2.5880	3.1283	9.2218	9.3878	3.0708	2.5185	10.3884	10.2387	1.7646		1.7634	12.4687	11.7521	11.8837
H29	5.2567	6.6438	4.2335	7.7685	2.8118	9.1317	2.1717	10.2999	1.0936	11.6406	5.4344	5.1424	6.9886	6.7640	4.4209	4.7574	7.6904	7.8887	3.1283	2.5880	9.3878	9.2218	2.5185	3.0708	10.2387	10.3884	1.7646	1.7634		12.4687	11.8837	11.7521
H30	7.2691	6.0243	8.5638	4.7215	9.8200	3.4959	11.1097	2.1766	12.3639	1.0923	7.3700	7.3700	6.1909	6.1909	8.6807	8.6807	4.8766	4.8766	9.8973	9.8973	3.7726	3.7726	11.1975	11.1975	2.4974	2.4974	13.2643	12.4687	12.4687		1.7646	1.7646
H31	6.6438	5.2567	7.7685	4.2335	9.1317	2.8118	10.2999	2.1717	11.6406	1.0936	6.7640	6.9886	5.1424	5.4344	7.8887	7.6904	4.7574	4.4209	9.2218	9.3878	2.5880	3.1283	10.3884	10.2387	3.0708	2.5185	12.4687	11.7521	11.8837	1.7646		1.7634
H32	6.6438	5.2567	7.7685	4.2335	9.1317	2.8118	10.2999	2.1717	11.6406	1.0936	6.9886	6.7640	5.4344	5.1424	7.6904	7.8887	4.4209	4.7574	9.3878	9.2218	3.1283	2.5880	10.2387	10.3884	2.5185	3.0708	12.4687	11.8837	11.7521	1.7646	1.7634

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.465		C1	C2	H13	109.277
C1	C2	H14	109.277		C1	C3	C5	113.648
C1	C3	H15	109.241		C1	C3	H16	109.241
C2	C1	C3	113.465		C2	C1	H11	109.277
C2	C1	H12	109.277		C2	C4	C6	113.648
C2	C4	H17	109.241		C2	C4	H18	109.241
C3	C1	H11	109.289		C3	C1	H12	109.289
C3	C5	C7	113.572		C3	C5	H19	109.311
C3	C5	H20	109.311		C4	C2	H13	109.289
C4	C2	H14	109.289		C4	C6	C8	113.572
C4	C6	H21	109.311		C4	C6	H22	109.311
C5	C3	H15	109.242		C5	C3	H16	109.242
C5	C7	C9	113.197		C5	C7	H23	109.157
C5	C7	H24	109.157		C6	C4	H17	109.242
C6	C4	H18	109.242		C6	C8	C10	113.197
C6	C8	H25	109.157		C6	C8	H26	109.157
C7	C5	H19	109.216		C7	C5	H20	109.216
C7	C9	H27	111.603		C7	C9	H28	111.131
C7	C9	H29	111.131		C8	C6	H21	109.216
C8	C6	H22	109.216		C8	C10	H30	111.603
C8	C10	H31	111.131		C8	C10	H32	111.131
C9	C7	H23	109.550		C9	C7	H24	109.550
C10	C8	H25	109.550		C10	C8	H26	109.550
H11	C1	H12	105.969		H13	C2	H14	105.969
H15	C3	H16	105.939		H17	C4	H18	105.939
H19	C5	H20	105.932		H21	C6	H22	105.932
H23	C7	H24	105.974		H25	C8	H26	105.974
H27	C9	H28	107.656		H27	C9	H29	107.656
H28	C9	H29	107.469		H30	C10	H31	107.656
H30	C10	H32	107.656		H31	C10	H32	107.469

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.239
2	C	-0.239
3	C	-0.239
4	C	-0.239
5	C	-0.241
6	C	-0.241
7	C	-0.266
8	C	-0.266
9	C	-0.327
10	C	-0.327
11	H	0.120
12	H	0.120
13	H	0.120
14	H	0.120
15	H	0.119
16	H	0.119
17	H	0.119
18	H	0.119
19	H	0.119
20	H	0.119
21	H	0.119
22	H	0.119
23	H	0.121
24	H	0.121
25	H	0.121
26	H	0.121
27	H	0.120
28	H	0.116
29	H	0.116
30	H	0.120
31	H	0.116
32	H	0.116

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 -68.868 0.082 0.000 y 0.082 -70.361 0.000 z 0.000 0.000 -67.044

Traceless   x y z x -0.166 0.082 0.000 y 0.082 -2.404 0.000 z 0.000 0.000 2.571

Polar 3z2-r2 5.141 x2-y2 1.492 xy 0.082 xz 0.000 yz 0.000

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

	x	y	z
x	17.377	-2.982	0.000
y	-2.982	20.584	0.000
z	0.000	0.000	14.707

<r²> (average value of r²) Ų

<r2>	1254.265
(<r2>)1/2	35.416