All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-394.049410
Energy at 298.15K	-394.072787
HF Energy	-394.049410
Nuclear repulsion energy	511.971065

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 BLYP/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	3026	3001	0.00
2	Ag	2961	2937	0.00
3	Ag	2944	2920	0.00
4	Ag	2933	2909	0.00
5	Ag	2929	2905	0.00
6	Ag	2926	2902	0.00
7	Ag	1507	1494	0.00
8	Ag	1496	1484	0.00
9	Ag	1483	1471	0.00
10	Ag	1478	1466	0.00
11	Ag	1475	1463	0.00
12	Ag	1401	1389	0.00
13	Ag	1376	1365	0.00
14	Ag	1373	1362	0.00
15	Ag	1334	1323	0.00
16	Ag	1261	1250	0.00
17	Ag	1123	1114	0.00
18	Ag	1037	1029	0.00
19	Ag	1034	1025	0.00
20	Ag	1007	998	0.00
21	Ag	981	973	0.00
22	Ag	869	862	0.00
23	Ag	488	484	0.00
24	Ag	349	346	0.00
25	Ag	215	213	0.00
26	Ag	131	130	0.00
27	Au	3022	2997	148.72
28	Au	2991	2967	226.18
29	Au	2975	2950	7.79
30	Au	2955	2932	0.01
31	Au	2944	2921	0.05
32	Au	1493	1481	9.79
33	Au	1319	1308	0.00
34	Au	1312	1301	0.66
35	Au	1276	1265	0.09
36	Au	1208	1198	0.03
37	Au	1038	1030	0.11
38	Au	915	908	0.56
39	Au	793	786	0.81
40	Au	731	725	1.15
41	Au	724	718	6.48
42	Au	246	244	0.00
43	Au	154	152	0.00
44	Au	126	125	0.00
45	Au	55	54	0.00
46	Au	29	29	0.00
47	Bg	3022	2997	0.00
48	Bg	2983	2959	0.00
49	Bg	2965	2941	0.00
50	Bg	2948	2925	0.00
51	Bg	2944	2920	0.00
52	Bg	1493	1481	0.00
53	Bg	1320	1309	0.00
54	Bg	1309	1298	0.00
55	Bg	1301	1290	0.00
56	Bg	1243	1233	0.00
57	Bg	1187	1177	0.00
58	Bg	981	973	0.00
59	Bg	850	843	0.00
60	Bg	752	746	0.00
61	Bg	724	718	0.00
62	Bg	245	243	0.00
63	Bg	161	160	0.00
64	Bg	108	107	0.00
65	Bg	75	75	0.00
66	Bu	3026	3001	98.55
67	Bu	2961	2937	94.63
68	Bu	2946	2922	251.29
69	Bu	2939	2915	3.11
70	Bu	2928	2904	3.69
71	Bu	2926	2902	0.05
72	Bu	1510	1497	2.65
73	Bu	1502	1490	1.28
74	Bu	1489	1477	0.73
75	Bu	1478	1466	0.59
76	Bu	1475	1463	0.05
77	Bu	1401	1389	0.91
78	Bu	1378	1367	0.85
79	Bu	1360	1349	3.24
80	Bu	1299	1288	4.42
81	Bu	1221	1211	11.90
82	Bu	1090	1081	3.97
83	Bu	1037	1029	0.18
84	Bu	1014	1006	0.29
85	Bu	954	947	0.03
86	Bu	880	873	2.77
87	Bu	461	457	0.04
88	Bu	387	384	0.16
89	Bu	234	232	0.02
90	Bu	55	54	0.00

Unscaled Zero Point Vibrational Energy (zpe) 64996.3 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 64469.8 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 BLYP/6-31G*

A	B	C
0.27968	0.00825	0.00813

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.773	0.000
C2	0.002	-0.773	0.000
C3	-1.420	1.388	0.000
C4	1.420	-1.388	0.000
C5	-1.428	2.934	0.000
C6	1.428	-2.934	0.000
C7	-2.847	3.547	0.000
C8	2.847	-3.547	0.000
C9	-2.847	5.091	0.000
C10	2.847	-5.091	0.000
H11	0.556	1.139	0.884
H12	0.556	1.139	-0.884
H13	-0.556	-1.139	0.884
H14	-0.556	-1.139	-0.884
H15	-1.977	1.021	-0.884
H16	-1.977	1.021	0.884
H17	1.977	-1.021	-0.884
H18	1.977	-1.021	0.884
H19	-0.872	3.303	0.884
H20	-0.872	3.303	-0.884
H21	0.872	-3.303	0.884
H22	0.872	-3.303	-0.884
H23	-3.403	3.179	-0.884
H24	-3.403	3.179	0.884
H25	3.403	-3.179	-0.884
H26	3.403	-3.179	0.884
H27	-3.874	5.494	0.000
H28	-2.330	5.490	0.890
H29	-2.330	5.490	-0.890
H30	3.874	-5.494	0.000
H31	2.330	-5.490	0.890
H32	2.330	-5.490	-0.890

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		1.5461	1.5461	2.5870	2.5893	3.9732	3.9740	5.1748	5.1709	6.5190	1.1077	1.1077	2.1787	2.1787	2.1784	2.1784	2.8133	2.8133	2.8178	2.8178	4.2613	4.2613	4.2590	4.2590	5.2907	5.2907	6.1062	5.3352	5.3352	7.3688	6.7420	6.7420
C2	1.5461		2.5870	1.5461	3.9732	2.5893	5.1748	3.9740	6.5190	5.1709	2.1787	2.1787	1.1077	1.1077	2.8133	2.8133	2.1784	2.1784	4.2613	4.2613	2.8178	2.8178	5.2907	5.2907	4.2590	4.2590	7.3688	6.7420	6.7420	6.1062	5.3352	5.3352
C3	1.5461	2.5870		3.9718	1.5458	5.1763	2.5879	6.5243	3.9678	7.7578	2.1789	2.1789	2.8140	2.8140	1.1078	1.1078	4.2574	4.2574	2.1791	2.1791	5.2956	5.2956	2.8143	2.8143	6.7010	6.7010	4.7834	4.2948	4.2948	8.6831	7.8846	7.8846
C4	2.5870	1.5461	3.9718		5.1763	1.5458	6.5243	2.5879	7.7578	3.9678	2.8140	2.8140	2.1789	2.1789	4.2574	4.2574	1.1078	1.1078	5.2956	5.2956	2.1791	2.1791	6.7010	6.7010	2.8143	2.8143	8.6831	7.8846	7.8846	4.7834	4.2948	4.2948
C5	2.5893	3.9732	1.5458	5.1763		6.5263	1.5458	7.7642	2.5815	9.0924	2.8174	2.8174	4.2587	4.2587	2.1780	2.1780	5.2931	5.2931	1.1079	1.1079	6.7062	6.7062	2.1774	2.1774	7.8416	7.8416	3.5408	2.8529	2.8529	9.9573	9.2672	9.2672
C6	3.9732	2.5893	5.1763	1.5458	6.5263		7.7642	1.5458	9.0924	2.5815	4.2587	4.2587	2.8174	2.8174	5.2931	5.2931	2.1780	2.1780	6.7062	6.7062	1.1079	1.1079	7.8416	7.8416	2.1774	2.1774	9.9573	9.2672	9.2672	3.5408	2.8529	2.8529
C7	3.9740	5.1748	2.5879	6.5243	1.5458	7.7642		9.0968	1.5434	10.3457	4.2612	4.2612	5.2912	5.2912	2.8145	2.8145	6.7022	6.7022	2.1778	2.1778	7.8446	7.8446	1.1069	1.1069	9.2242	9.2242	2.2013	2.1988	2.1988	11.2659	10.4530	10.4530
C8	5.1748	3.9740	6.5243	2.5879	7.7642	1.5458	9.0968		10.3457	1.5434	5.2912	5.2912	4.2612	4.2612	6.7022	6.7022	2.8145	2.8145	7.8446	7.8446	2.1778	2.1778	9.2242	9.2242	1.1069	1.1069	11.2659	10.4530	10.4530	2.2013	2.1988	2.1988
C9	5.1709	6.5190	3.9678	7.7578	2.5815	9.0924	1.5434	10.3457		11.6653	5.2889	5.2889	6.6967	6.6967	4.2546	4.2546	7.8360	7.8360	2.8070	2.8070	9.2231	9.2231	2.1778	2.1778	10.4035	10.4035	1.1035	1.1044	1.1044	12.5384	11.8129	11.8129
C10	6.5190	5.1709	7.7578	3.9678	9.0924	2.5815	10.3457	1.5434	11.6653		6.6967	6.6967	5.2889	5.2889	7.8360	7.8360	4.2546	4.2546	9.2231	9.2231	2.8070	2.8070	10.4035	10.4035	2.1778	2.1778	12.5384	11.8129	11.8129	1.1035	1.1044	1.1044
H11	1.1077	2.1787	2.1789	2.8140	2.8174	4.2587	4.2612	5.2912	5.2889	6.6967		1.7690	2.5353	3.0915	3.0914	2.5353	3.1330	2.5859	2.5921	3.1382	4.4536	4.7921	4.7914	4.4531	5.4667	5.1727	6.2745	5.2206	5.5141	7.4698	6.8628	7.0886
H12	1.1077	2.1787	2.1789	2.8140	2.8174	4.2587	4.2612	5.2912	5.2889	6.6967	1.7690		3.0915	2.5353	2.5353	3.0914	2.5859	3.1330	3.1382	2.5921	4.7921	4.4536	4.4531	4.7914	5.1727	5.4667	6.2745	5.5141	5.2206	7.4698	7.0886	6.8628
H13	2.1787	1.1077	2.8140	2.1789	4.2587	2.8174	5.2912	4.2612	6.6967	5.2889	2.5353	3.0915		1.7690	3.1330	2.5859	3.0914	2.5353	4.4536	4.7921	2.5921	3.1382	5.4667	5.1727	4.7914	4.4531	7.4698	6.8628	7.0886	6.2745	5.2206	5.5141
H14	2.1787	1.1077	2.8140	2.1789	4.2587	2.8174	5.2912	4.2612	6.6967	5.2889	3.0915	2.5353	1.7690		2.5859	3.1330	2.5353	3.0914	4.7921	4.4536	3.1382	2.5921	5.1727	5.4667	4.4531	4.7914	7.4698	7.0886	6.8628	6.2745	5.5141	5.2206
H15	2.1784	2.8133	1.1078	4.2574	2.1780	5.2931	2.8145	6.7022	4.2546	7.8360	3.0914	2.5353	3.1330	2.5859		1.7688	4.4499	4.7885	3.0915	2.5354	5.4718	5.1780	2.5869	3.1335	6.8251	7.0505	4.9388	4.8216	4.4830	8.8013	8.0057	7.8065
H16	2.1784	2.8133	1.1078	4.2574	2.1780	5.2931	2.8145	6.7022	4.2546	7.8360	2.5353	3.0914	2.5859	3.1330	1.7688		4.7885	4.4499	2.5354	3.0915	5.1780	5.4718	3.1335	2.5869	7.0505	6.8251	4.9388	4.4830	4.8216	8.8013	7.8065	8.0057
H17	2.8133	2.1784	4.2574	1.1078	5.2931	2.1780	6.7022	2.8145	7.8360	4.2546	3.1330	2.5859	3.0914	2.5353	4.4499	4.7885		1.7688	5.4718	5.1780	3.0915	2.5354	6.8251	7.0505	2.5869	3.1335	8.8013	8.0057	7.8065	4.9388	4.8216	4.4830
H18	2.8133	2.1784	4.2574	1.1078	5.2931	2.1780	6.7022	2.8145	7.8360	4.2546	2.5859	3.1330	2.5353	3.0914	4.7885	4.4499	1.7688		5.1780	5.4718	2.5354	3.0915	7.0505	6.8251	3.1335	2.5869	8.8013	7.8065	8.0057	4.9388	4.4830	4.8216
H19	2.8178	4.2613	2.1791	5.2956	1.1079	6.7062	2.1778	7.8446	2.8070	9.2231	2.5921	3.1382	4.4536	4.7921	3.0915	2.5354	5.4718	5.1780		1.7690	6.8322	7.0575	3.0898	2.5337	7.9637	7.7649	3.8206	2.6285	3.1717	10.0348	9.3578	9.5247
H20	2.8178	4.2613	2.1791	5.2956	1.1079	6.7062	2.1778	7.8446	2.8070	9.2231	3.1382	2.5921	4.7921	4.4536	2.5354	3.0915	5.1780	5.4718	1.7690		7.0575	6.8322	2.5337	3.0898	7.7649	7.9637	3.8206	3.1717	2.6285	10.0348	9.5247	9.3578
H21	4.2613	2.8178	5.2956	2.1791	6.7062	1.1079	7.8446	2.1778	9.2231	2.8070	4.4536	4.7921	2.5921	3.1382	5.4718	5.1780	3.0915	2.5354	6.8322	7.0575		1.7690	7.9637	7.7649	3.0898	2.5337	10.0348	9.3578	9.5247	3.8206	2.6285	3.1717
H22	4.2613	2.8178	5.2956	2.1791	6.7062	1.1079	7.8446	2.1778	9.2231	2.8070	4.7921	4.4536	3.1382	2.5921	5.1780	5.4718	2.5354	3.0915	7.0575	6.8322	1.7690		7.7649	7.9637	2.5337	3.0898	10.0348	9.5247	9.3578	3.8206	3.1717	2.6285
H23	4.2590	5.2907	2.8143	6.7010	2.1774	7.8416	1.1069	9.2242	2.1778	10.4035	4.7914	4.4531	5.4667	5.1727	2.5869	3.1335	6.8251	7.0505	3.0898	2.5337	7.9637	7.7649		1.7679	9.3138	9.4801	2.5222	3.1045	2.5475	11.3562	10.5437	10.3934
H24	4.2590	5.2907	2.8143	6.7010	2.1774	7.8416	1.1069	9.2242	2.1778	10.4035	4.4531	4.7914	5.1727	5.4667	3.1335	2.5869	7.0505	6.8251	2.5337	3.0898	7.7649	7.9637	1.7679		9.4801	9.3138	2.5222	2.5475	3.1045	11.3562	10.3934	10.5437
H25	5.2907	4.2590	6.7010	2.8143	7.8416	2.1774	9.2242	1.1069	10.4035	2.1778	5.4667	5.1727	4.7914	4.4531	6.8251	7.0505	2.5869	3.1335	7.9637	7.7649	3.0898	2.5337	9.3138	9.4801		1.7679	11.3562	10.5437	10.3934	2.5222	3.1045	2.5475
H26	5.2907	4.2590	6.7010	2.8143	7.8416	2.1774	9.2242	1.1069	10.4035	2.1778	5.1727	5.4667	4.4531	4.7914	7.0505	6.8251	3.1335	2.5869	7.7649	7.9637	2.5337	3.0898	9.4801	9.3138	1.7679		11.3562	10.3934	10.5437	2.5222	2.5475	3.1045
H27	6.1062	7.3688	4.7834	8.6831	3.5408	9.9573	2.2013	11.2659	1.1035	12.5384	6.2745	6.2745	7.4698	7.4698	4.9388	4.9388	8.8013	8.8013	3.8206	3.8206	10.0348	10.0348	2.5222	2.5222	11.3562	11.3562		1.7825	1.7825	13.4454	12.6466	12.6466
H28	5.3352	6.7420	4.2948	7.8846	2.8529	9.2672	2.1988	10.4530	1.1044	11.8129	5.2206	5.5141	6.8628	7.0886	4.8216	4.4830	8.0057	7.8065	2.6285	3.1717	9.3578	9.5247	3.1045	2.5475	10.5437	10.3934	1.7825		1.7809	12.6466	11.9280	12.0602
H29	5.3352	6.7420	4.2948	7.8846	2.8529	9.2672	2.1988	10.4530	1.1044	11.8129	5.5141	5.2206	7.0886	6.8628	4.4830	4.8216	7.8065	8.0057	3.1717	2.6285	9.5247	9.3578	2.5475	3.1045	10.3934	10.5437	1.7825	1.7809		12.6466	12.0602	11.9280
H30	7.3688	6.1062	8.6831	4.7834	9.9573	3.5408	11.2659	2.2013	12.5384	1.1035	7.4698	7.4698	6.2745	6.2745	8.8013	8.8013	4.9388	4.9388	10.0348	10.0348	3.8206	3.8206	11.3562	11.3562	2.5222	2.5222	13.4454	12.6466	12.6466		1.7825	1.7825
H31	6.7420	5.3352	7.8846	4.2948	9.2672	2.8529	10.4530	2.1988	11.8129	1.1044	6.8628	7.0886	5.2206	5.5141	8.0057	7.8065	4.8216	4.4830	9.3578	9.5247	2.6285	3.1717	10.5437	10.3934	3.1045	2.5475	12.6466	11.9280	12.0602	1.7825		1.7809
H32	6.7420	5.3352	7.8846	4.2948	9.2672	2.8529	10.4530	2.1988	11.8129	1.1044	7.0886	6.8628	5.5141	5.2206	7.8065	8.0057	4.4830	4.8216	9.5247	9.3578	3.1717	2.6285	10.3934	10.5437	2.5475	3.1045	12.6466	12.0602	11.9280	1.7825	1.7809

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.568		C1	C2	H13	109.250
C1	C2	H14	109.250		C1	C3	C5	113.745
C1	C3	H15	109.220		C1	C3	H16	109.220
C2	C1	C3	113.568		C2	C1	H11	109.250
C2	C1	H12	109.250		C2	C4	C6	113.745
C2	C4	H17	109.220		C2	C4	H18	109.220
C3	C1	H11	109.263		C3	C1	H12	109.263
C3	C5	C7	113.660		C3	C5	H19	109.288
C3	C5	H20	109.288		C4	C2	H13	109.263
C4	C2	H14	109.263		C4	C6	C8	113.660
C4	C6	H21	109.288		C4	C6	H22	109.288
C5	C3	H15	109.211		C5	C3	H16	109.211
C5	C7	C9	113.367		C5	C7	H23	109.208
C5	C7	H24	109.208		C6	C4	H17	109.211
C6	C4	H18	109.211		C6	C8	C10	113.367
C6	C8	H25	109.208		C6	C8	H26	109.208
C7	C5	H19	109.186		C7	C5	H20	109.186
C7	C9	H27	111.450		C7	C9	H28	111.201
C7	C9	H29	111.201		C8	C6	H21	109.186
C8	C6	H22	109.186		C8	C10	H30	111.450
C8	C10	H31	111.201		C8	C10	H32	111.201
C9	C7	H23	109.404		C9	C7	H24	109.404
C10	C8	H25	109.404		C10	C8	H26	109.404
H11	C1	H12	105.968		H13	C2	H14	105.968
H15	C3	H16	105.940		H17	C4	H18	105.940
H19	C5	H20	105.943		H21	C6	H22	105.943
H23	C7	H24	105.985		H25	C8	H26	105.985
H27	C9	H28	107.669		H27	C9	H29	107.669
H28	C9	H29	107.459		H30	C10	H31	107.669
H30	C10	H32	107.669		H31	C10	H32	107.459

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.219
2	C	-0.219
3	C	-0.219
4	C	-0.219
5	C	-0.211
6	C	-0.211
7	C	-0.210
8	C	-0.210
9	C	-0.403
10	C	-0.403
11	H	0.110
12	H	0.110
13	H	0.110
14	H	0.110
15	H	0.109
16	H	0.109
17	H	0.109
18	H	0.109
19	H	0.109
20	H	0.109
21	H	0.109
22	H	0.109
23	H	0.113
24	H	0.113
25	H	0.113
26	H	0.113
27	H	0.126
28	H	0.127
29	H	0.127
30	H	0.126
31	H	0.127
32	H	0.127

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 -68.712 0.225 0.000 y 0.225 -70.022 0.000 z 0.000 0.000 -67.175

Traceless   x y z x -0.113 0.225 0.000 y 0.225 -2.079 0.000 z 0.000 0.000 2.192

Polar 3z2-r2 4.383 x2-y2 1.311 xy 0.225 xz 0.000 yz 0.000

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

	x	y	z
x	16.587	-3.196	0.000
y	-3.196	19.764	0.000
z	0.000	0.000	14.177

<r²> (average value of r²) Ų

<r2>	1289.645
(<r2>)1/2	35.912