All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-392.165605
Energy at 298.15K	-392.189155
HF Energy	-392.165605
Nuclear repulsion energy	521.476284

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 LSDA/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	3075	3018	0.00
2	Ag	2981	2925	0.00
3	Ag	2964	2908	0.00
4	Ag	2951	2896	0.00
5	Ag	2943	2888	0.00
6	Ag	2939	2884	0.00
7	Ag	1455	1428	0.00
8	Ag	1444	1417	0.00
9	Ag	1431	1404	0.00
10	Ag	1427	1400	0.00
11	Ag	1422	1395	0.00
12	Ag	1377	1351	0.00
13	Ag	1365	1340	0.00
14	Ag	1354	1328	0.00
15	Ag	1293	1269	0.00
16	Ag	1214	1192	0.00
17	Ag	1149	1127	0.00
18	Ag	1095	1075	0.00
19	Ag	1091	1071	0.00
20	Ag	1051	1031	0.00
21	Ag	1036	1017	0.00
22	Ag	892	875	0.00
23	Ag	496	486	0.00
24	Ag	348	341	0.00
25	Ag	226	222	0.00
26	Ag	129	127	0.00
27	Au	3061	3004	60.62
28	Au	3014	2958	160.49
29	Au	3007	2951	1.21
30	Au	2989	2933	1.25
31	Au	2973	2918	0.19
32	Au	1443	1416	19.72
33	Au	1283	1259	0.14
34	Au	1275	1251	0.97
35	Au	1242	1219	0.07
36	Au	1179	1156	0.17
37	Au	1010	991	0.27
38	Au	894	877	1.29
39	Au	776	761	1.58
40	Au	723	709	1.61
41	Au	721	708	13.49
42	Au	259	254	0.02
43	Au	163	160	0.00
44	Au	133	131	0.01
45	Au	62	61	0.00
46	Au	33	32	0.01
47	Bg	3061	3004	0.00
48	Bg	3012	2956	0.00
49	Bg	2998	2942	0.00
50	Bg	2980	2924	0.00
51	Bg	2970	2914	0.00
52	Bg	1443	1416	0.00
53	Bg	1283	1259	0.00
54	Bg	1269	1246	0.00
55	Bg	1266	1242	0.00
56	Bg	1211	1188	0.00
57	Bg	1161	1139	0.00
58	Bg	957	939	0.00
59	Bg	831	816	0.00
60	Bg	740	726	0.00
61	Bg	720	706	0.00
62	Bg	258	253	0.00
63	Bg	171	167	0.00
64	Bg	115	113	0.00
65	Bg	80	78	0.00
66	Bu	3075	3018	46.49
67	Bu	2981	2925	61.40
68	Bu	2964	2909	106.64
69	Bu	2956	2901	80.60
70	Bu	2946	2891	6.36
71	Bu	2940	2885	0.76
72	Bu	1457	1430	17.28
73	Bu	1451	1424	1.57
74	Bu	1437	1410	1.27
75	Bu	1426	1400	0.51
76	Bu	1422	1395	0.02
77	Bu	1373	1348	1.11
78	Bu	1361	1336	11.60
79	Bu	1330	1305	0.29
80	Bu	1252	1228	0.42
81	Bu	1181	1159	0.22
82	Bu	1099	1079	6.21
83	Bu	1090	1070	6.98
84	Bu	1077	1057	0.92
85	Bu	1020	1001	0.07
86	Bu	895	879	8.25
87	Bu	463	454	0.10
88	Bu	400	392	0.08
89	Bu	232	227	0.03
90	Bu	55	54	0.00

Unscaled Zero Point Vibrational Energy (zpe) 64895.3 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 63681.8 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 LSDA/6-31G**

A	B	C
0.28435	0.00864	0.00852

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.755	0.000
C2	-0.003	-0.755	0.000
C3	-1.380	1.363	0.000
C4	1.380	-1.363	0.000
C5	-1.380	2.873	0.000
C6	1.380	-2.873	0.000
C7	-2.765	3.478	0.000
C8	2.765	-3.478	0.000
C9	-2.746	4.988	0.000
C10	2.746	-4.988	0.000
H11	0.566	1.121	0.883
H12	0.566	1.121	-0.883
H13	-0.566	-1.121	0.883
H14	-0.566	-1.121	-0.883
H15	-1.943	0.995	-0.883
H16	-1.943	0.995	0.883
H17	1.943	-0.995	-0.883
H18	1.943	-0.995	0.883
H19	-0.818	3.242	0.883
H20	-0.818	3.242	-0.883
H21	0.818	-3.242	0.883
H22	0.818	-3.242	-0.883
H23	-3.322	3.106	-0.882
H24	-3.322	3.106	0.882
H25	3.322	-3.106	-0.882
H26	3.322	-3.106	0.882
H27	-3.760	5.420	0.000
H28	-2.217	5.377	0.888
H29	-2.217	5.377	-0.888
H30	3.760	-5.420	0.000
H31	2.217	-5.377	0.888
H32	2.217	-5.377	-0.888

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		1.5107	1.5106	2.5265	2.5296	3.8813	3.8829	5.0550	5.0474	6.3652	1.1092	1.1092	2.1506	2.1506	2.1500	2.1500	2.7581	2.7581	2.7637	2.7637	4.1743	4.1743	4.1663	4.1663	5.1674	5.1674	5.9933	5.2037	5.2037	7.2285	6.5802	6.5802
C2	1.5107		2.5265	1.5106	3.8813	2.5296	5.0550	3.8829	6.3652	5.0474	2.1506	2.1506	1.1092	1.1092	2.7581	2.7581	2.1500	2.1500	4.1743	4.1743	2.7637	2.7637	5.1674	5.1674	4.1663	4.1663	7.2285	6.5802	6.5802	5.9933	5.2037	5.2037
C3	1.5106	2.5265		3.8792	1.5106	5.0561	2.5285	6.3733	3.8744	7.5739	2.1507	2.1507	2.7591	2.7591	1.1093	1.1093	4.1692	4.1692	2.1511	2.1511	5.1787	5.1787	2.7544	2.7544	6.5465	6.5465	4.7037	4.1957	4.1957	8.5105	7.6913	7.6913
C4	2.5265	1.5106	3.8792		5.0561	1.5106	6.3733	2.5285	7.5739	3.8744	2.7591	2.7591	2.1507	2.1507	4.1692	4.1692	1.1093	1.1093	5.1787	5.1787	2.1511	2.1511	6.5465	6.5465	2.7544	2.7544	8.5105	7.6913	7.6913	4.7037	4.1957	4.1957
C5	2.5296	3.8813	1.5106	5.0561		6.3753	1.5114	7.5846	2.5178	8.8788	2.7635	2.7635	4.1713	4.1713	2.1500	2.1500	5.1757	5.1757	1.1094	1.1094	6.5585	6.5585	2.1456	2.1456	7.6575	7.6575	3.4856	2.7853	2.7853	9.7572	9.0444	9.0444
C6	3.8813	2.5296	5.0561	1.5106	6.3753		7.5846	1.5114	8.8788	2.5178	4.1713	4.1713	2.7635	2.7635	5.1757	5.1757	2.1500	2.1500	6.5585	6.5585	1.1094	1.1094	7.6575	7.6575	2.1456	2.1456	9.7572	9.0444	9.0444	3.4856	2.7853	2.7853
C7	3.8829	5.0550	2.5285	6.3733	1.5114	7.5846		8.8869	1.5104	10.1023	4.1752	4.1752	5.1740	5.1740	2.7604	2.7604	6.5542	6.5542	2.1507	2.1507	7.6671	7.6671	1.1076	1.1076	9.0100	9.0100	2.1819	2.1667	2.1667	11.0344	10.1995	10.1995
C8	5.0550	3.8829	6.3733	2.5285	7.5846	1.5114	8.8869		10.1023	1.5104	5.1740	5.1740	4.1752	4.1752	6.5542	6.5542	2.7604	2.7604	7.6671	7.6671	2.1507	2.1507	9.0100	9.0100	1.1076	1.1076	11.0344	10.1995	10.1995	2.1819	2.1667	2.1667
C9	5.0474	6.3652	3.8744	7.5739	2.5178	8.8788	1.5104	10.1023		11.3886	5.1677	5.1677	6.5468	6.5468	4.1676	4.1676	7.6531	7.6531	2.7467	2.7467	9.0127	9.0127	2.1576	2.1576	10.1545	10.1545	1.1021	1.1041	1.1041	12.2746	11.5268	11.5268
C10	6.3652	5.0474	7.5739	3.8744	8.8788	2.5178	10.1023	1.5104	11.3886		6.5468	6.5468	5.1677	5.1677	7.6531	7.6531	4.1676	4.1676	9.0127	9.0127	2.7467	2.7467	10.1545	10.1545	2.1576	2.1576	12.2746	11.5268	11.5268	1.1021	1.1041	1.1041
H11	1.1092	2.1506	2.1507	2.7591	2.7635	4.1713	4.1752	5.1740	5.1677	6.5468		1.7654	2.5124	3.0706	3.0704	2.5122	3.0808	2.5250	2.5328	3.0873	4.3709	4.7139	4.7086	4.3655	5.3457	5.0460	6.1624	5.0852	5.3847	7.3328	6.7049	6.9348
H12	1.1092	2.1506	2.1507	2.7591	2.7635	4.1713	4.1752	5.1740	5.1677	6.5468	1.7654		3.0706	2.5124	2.5122	3.0704	2.5250	3.0808	3.0873	2.5328	4.7139	4.3709	4.3655	4.7086	5.0460	5.3457	6.1624	5.3847	5.0852	7.3328	6.9348	6.7049
H13	2.1506	1.1092	2.7591	2.1507	4.1713	2.7635	5.1740	4.1752	6.5468	5.1677	2.5124	3.0706		1.7654	3.0808	2.5250	3.0704	2.5122	4.3709	4.7139	2.5328	3.0873	5.3457	5.0460	4.7086	4.3655	7.3328	6.7049	6.9348	6.1624	5.0852	5.3847
H14	2.1506	1.1092	2.7591	2.1507	4.1713	2.7635	5.1740	4.1752	6.5468	5.1677	3.0706	2.5124	1.7654		2.5250	3.0808	2.5122	3.0704	4.7139	4.3709	3.0873	2.5328	5.0460	5.3457	4.3655	4.7086	7.3328	6.9348	6.7049	6.1624	5.3847	5.0852
H15	2.1500	2.7581	1.1093	4.1692	2.1500	5.1757	2.7604	6.5542	4.1676	7.6531	3.0704	2.5122	3.0808	2.5250		1.7651	4.3659	4.7092	3.0707	2.5127	5.3569	5.0578	2.5211	3.0771	6.6738	6.9030	4.8641	4.7339	4.3903	8.6290	7.8134	7.6102
H16	2.1500	2.7581	1.1093	4.1692	2.1500	5.1757	2.7604	6.5542	4.1676	7.6531	2.5122	3.0704	2.5250	3.0808	1.7651		4.7092	4.3659	2.5127	3.0707	5.0578	5.3569	3.0771	2.5211	6.9030	6.6738	4.8641	4.3903	4.7339	8.6290	7.6102	7.8134
H17	2.7581	2.1500	4.1692	1.1093	5.1757	2.1500	6.5542	2.7604	7.6531	4.1676	3.0808	2.5250	3.0704	2.5122	4.3659	4.7092		1.7651	5.3569	5.0578	3.0707	2.5127	6.6738	6.9030	2.5211	3.0771	8.6290	7.8134	7.6102	4.8641	4.7339	4.3903
H18	2.7581	2.1500	4.1692	1.1093	5.1757	2.1500	6.5542	2.7604	7.6531	4.1676	2.5250	3.0808	2.5122	3.0704	4.7092	4.3659	1.7651		5.0578	5.3569	2.5127	3.0707	6.9030	6.6738	3.0771	2.5211	8.6290	7.6102	7.8134	4.8641	4.3903	4.7339
H19	2.7637	4.1743	2.1511	5.1787	1.1094	6.5585	2.1507	7.6671	2.7467	9.0127	2.5328	3.0873	4.3709	4.7139	3.0707	2.5127	5.3569	5.0578		1.7651	6.6879	6.9169	3.0664	2.5079	7.7815	7.5788	3.7651	2.5524	3.1064	9.8375	9.1383	9.3082
H20	2.7637	4.1743	2.1511	5.1787	1.1094	6.5585	2.1507	7.6671	2.7467	9.0127	3.0873	2.5328	4.7139	4.3709	2.5127	3.0707	5.0578	5.3569	1.7651		6.9169	6.6879	2.5079	3.0664	7.5788	7.7815	3.7651	3.1064	2.5524	9.8375	9.3082	9.1383
H21	4.1743	2.7637	5.1787	2.1511	6.5585	1.1094	7.6671	2.1507	9.0127	2.7467	4.3709	4.7139	2.5328	3.0873	5.3569	5.0578	3.0707	2.5127	6.6879	6.9169		1.7651	7.7815	7.5788	3.0664	2.5079	9.8375	9.1383	9.3082	3.7651	2.5524	3.1064
H22	4.1743	2.7637	5.1787	2.1511	6.5585	1.1094	7.6671	2.1507	9.0127	2.7467	4.7139	4.3709	3.0873	2.5328	5.0578	5.3569	2.5127	3.0707	6.9169	6.6879	1.7651		7.5788	7.7815	2.5079	3.0664	9.8375	9.3082	9.1383	3.7651	3.1064	2.5524
H23	4.1663	5.1674	2.7544	6.5465	2.1456	7.6575	1.1076	9.0100	2.1576	10.1545	4.7086	4.3655	5.3457	5.0460	2.5211	3.0771	6.6738	6.9030	3.0664	2.5079	7.7815	7.5788		1.7637	9.0955	9.2649	2.5152	3.0844	2.5261	11.1186	10.2847	10.1313
H24	4.1663	5.1674	2.7544	6.5465	2.1456	7.6575	1.1076	9.0100	2.1576	10.1545	4.3655	4.7086	5.0460	5.3457	3.0771	2.5211	6.9030	6.6738	2.5079	3.0664	7.5788	7.7815	1.7637		9.2649	9.0955	2.5152	2.5261	3.0844	11.1186	10.1313	10.2847
H25	5.1674	4.1663	6.5465	2.7544	7.6575	2.1456	9.0100	1.1076	10.1545	2.1576	5.3457	5.0460	4.7086	4.3655	6.6738	6.9030	2.5211	3.0771	7.7815	7.5788	3.0664	2.5079	9.0955	9.2649		1.7637	11.1186	10.2847	10.1313	2.5152	3.0844	2.5261
H26	5.1674	4.1663	6.5465	2.7544	7.6575	2.1456	9.0100	1.1076	10.1545	2.1576	5.0460	5.3457	4.3655	4.7086	6.9030	6.6738	3.0771	2.5211	7.5788	7.7815	2.5079	3.0664	9.2649	9.0955	1.7637		11.1186	10.1313	10.2847	2.5152	2.5261	3.0844
H27	5.9933	7.2285	4.7037	8.5105	3.4856	9.7572	2.1819	11.0344	1.1021	12.2746	6.1624	6.1624	7.3328	7.3328	4.8641	4.8641	8.6290	8.6290	3.7651	3.7651	9.8375	9.8375	2.5152	2.5152	11.1186	11.1186		1.7806	1.7806	13.1932	12.3732	12.3732
H28	5.2037	6.5802	4.1957	7.6913	2.7853	9.0444	2.1667	10.1995	1.1041	11.5268	5.0852	5.3847	6.7049	6.9348	4.7339	4.3903	7.8134	7.6102	2.5524	3.1064	9.1383	9.3082	3.0844	2.5261	10.2847	10.1313	1.7806		1.7759	12.3732	11.6327	11.7674
H29	5.2037	6.5802	4.1957	7.6913	2.7853	9.0444	2.1667	10.1995	1.1041	11.5268	5.3847	5.0852	6.9348	6.7049	4.3903	4.7339	7.6102	7.8134	3.1064	2.5524	9.3082	9.1383	2.5261	3.0844	10.1313	10.2847	1.7806	1.7759		12.3732	11.7674	11.6327
H30	7.2285	5.9933	8.5105	4.7037	9.7572	3.4856	11.0344	2.1819	12.2746	1.1021	7.3328	7.3328	6.1624	6.1624	8.6290	8.6290	4.8641	4.8641	9.8375	9.8375	3.7651	3.7651	11.1186	11.1186	2.5152	2.5152	13.1932	12.3732	12.3732		1.7806	1.7806
H31	6.5802	5.2037	7.6913	4.1957	9.0444	2.7853	10.1995	2.1667	11.5268	1.1041	6.7049	6.9348	5.0852	5.3847	7.8134	7.6102	4.7339	4.3903	9.1383	9.3082	2.5524	3.1064	10.2847	10.1313	3.0844	2.5261	12.3732	11.6327	11.7674	1.7806		1.7759
H32	6.5802	5.2037	7.6913	4.1957	9.0444	2.7853	10.1995	2.1667	11.5268	1.1041	6.9348	6.7049	5.3847	5.0852	7.6102	7.8134	4.3903	4.7339	9.3082	9.1383	3.1064	2.5524	10.1313	10.2847	2.5261	3.0844	12.3732	11.7674	11.6327	1.7806	1.7759

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.489		C1	C2	H13	109.387
C1	C2	H14	109.387		C1	C3	C5	113.714
C1	C3	H15	109.343		C1	C3	H16	109.343
C2	C1	C3	113.489		C2	C1	H11	109.387
C2	C1	H12	109.387		C2	C4	C6	113.714
C2	C4	H17	109.343		C2	C4	H18	109.343
C3	C1	H11	109.404		C3	C1	H12	109.404
C3	C5	C7	113.588		C3	C5	H19	109.423
C3	C5	H20	109.423		C4	C2	H13	109.404
C4	C2	H14	109.404		C4	C6	C8	113.588
C4	C6	H21	109.423		C4	C6	H22	109.423
C5	C3	H15	109.345		C5	C3	H16	109.345
C5	C7	C9	112.861		C5	C7	H23	109.045
C5	C7	H24	109.045		C6	C4	H17	109.345
C6	C4	H18	109.345		C6	C8	C10	112.861
C6	C8	H25	109.045		C6	C8	H26	109.045
C7	C5	H19	109.338		C7	C5	H20	109.338
C7	C9	H27	112.329		C7	C9	H28	110.981
C7	C9	H29	110.981		C8	C6	H21	109.338
C8	C6	H22	109.338		C8	C10	H30	112.329
C8	C10	H31	110.981		C8	C10	H32	110.981
C9	C7	H23	110.047		C9	C7	H24	110.047
C10	C8	H25	110.047		C10	C8	H26	110.047
H11	C1	H12	105.456		H13	C2	H14	105.456
H15	C3	H16	105.420		H17	C4	H18	105.420
H19	C5	H20	105.408		H21	C6	H22	105.408
H23	C7	H24	105.526		H25	C8	H26	105.526
H27	C9	H28	107.623		H27	C9	H29	107.623
H28	C9	H29	107.070		H30	C10	H31	107.623
H30	C10	H32	107.623		H31	C10	H32	107.070

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.240
2	C	-0.240
3	C	-0.239
4	C	-0.239
5	C	-0.229
6	C	-0.229
7	C	-0.243
8	C	-0.243
9	C	-0.426
10	C	-0.426
11	H	0.120
12	H	0.120
13	H	0.120
14	H	0.120
15	H	0.120
16	H	0.120
17	H	0.120
18	H	0.120
19	H	0.119
20	H	0.119
21	H	0.119
22	H	0.119
23	H	0.126
24	H	0.126
25	H	0.126
26	H	0.126
27	H	0.135
28	H	0.137
29	H	0.137
30	H	0.135
31	H	0.137
32	H	0.137

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 -68.063 -0.096 0.000 y -0.096 -68.866 0.000 z 0.000 0.000 -66.849

Traceless   x y z x -0.205 -0.096 0.000 y -0.096 -1.410 0.000 z 0.000 0.000 1.615

Polar 3z2-r2 3.230 x2-y2 0.803 xy -0.096 xz 0.000 yz 0.000

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

	x	y	z
x	16.757	-2.981	0.000
y	-2.981	19.834	0.000
z	0.000	0.000	14.451

<r²> (average value of r²) Ų

<r2>	1233.172
(<r2>)1/2	35.117