All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-391.540268
Energy at 298.15K	-391.564621
HF Energy	-391.540268
Nuclear repulsion energy	518.499704

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 HF/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	3243	2928	0.00
2	Ag	3177	2867	0.00
3	Ag	3171	2862	0.00
4	Ag	3164	2856	0.00
5	Ag	3160	2852	0.00
6	Ag	3154	2847	0.00
7	Ag	1640	1480	0.00
8	Ag	1631	1472	0.00
9	Ag	1621	1463	0.00
10	Ag	1619	1462	0.00
11	Ag	1615	1458	0.00
12	Ag	1560	1408	0.00
13	Ag	1553	1401	0.00
14	Ag	1540	1390	0.00
15	Ag	1479	1335	0.00
16	Ag	1389	1254	0.00
17	Ag	1246	1125	0.00
18	Ag	1137	1026	0.00
19	Ag	1137	1026	0.00
20	Ag	1114	1005	0.00
21	Ag	1079	973	0.00
22	Ag	955	862	0.00
23	Ag	538	486	0.00
24	Ag	387	349	0.00
25	Ag	236	213	0.00
26	Ag	144	130	0.00
27	Au	3242	2927	257.25
28	Au	3224	2910	189.85
29	Au	3204	2892	6.25
30	Au	3185	2875	0.00
31	Au	3176	2867	0.05
32	Au	1627	1469	9.98
33	Au	1455	1314	0.06
34	Au	1446	1305	0.79
35	Au	1406	1269	0.20
36	Au	1333	1203	0.00
37	Au	1129	1019	0.06
38	Au	1002	905	0.28
39	Au	865	780	0.44
40	Au	788	712	0.90
41	Au	778	702	3.74
42	Au	265	239	0.00
43	Au	163	147	0.00
44	Au	140	127	0.00
45	Au	55	50	0.00
46	Au	35	32	0.00
47	Bg	3242	2926	0.00
48	Bg	3215	2901	0.00
49	Bg	3194	2883	0.00
50	Bg	3179	2869	0.00
51	Bg	3177	2867	0.00
52	Bg	1627	1469	0.00
53	Bg	1457	1315	0.00
54	Bg	1439	1299	0.00
55	Bg	1433	1294	0.00
56	Bg	1369	1236	0.00
57	Bg	1313	1185	0.00
58	Bg	1072	968	0.00
59	Bg	930	840	0.00
60	Bg	815	736	0.00
61	Bg	779	703	0.00
62	Bg	264	238	0.00
63	Bg	177	159	0.00
64	Bg	111	101	0.00
65	Bg	87	78	0.00
66	Bu	3243	2927	126.13
67	Bu	3176	2867	68.51
68	Bu	3174	2865	310.83
69	Bu	3166	2858	5.76
70	Bu	3158	2851	2.84
71	Bu	3155	2847	1.19
72	Bu	1643	1483	5.76
73	Bu	1636	1477	0.97
74	Bu	1625	1466	0.53
75	Bu	1618	1460	0.69
76	Bu	1615	1458	0.05
77	Bu	1557	1405	1.21
78	Bu	1550	1399	2.26
79	Bu	1515	1367	1.30
80	Bu	1436	1296	2.25
81	Bu	1342	1211	4.82
82	Bu	1204	1087	2.57
83	Bu	1139	1028	0.17
84	Bu	1115	1006	0.31
85	Bu	1054	952	0.02
86	Bu	967	873	2.36
87	Bu	510	460	0.01
88	Bu	425	384	0.14
89	Bu	259	234	0.01
90	Bu	56	50	0.00

Unscaled Zero Point Vibrational Energy (zpe) 70710.0 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 63822.8 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 HF/6-31G**

A	B	C
0.28633	0.00845	0.00834

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.765	0.000
C2	-0.000	-0.765	0.000
C3	-1.404	1.371	0.000
C4	1.404	-1.371	0.000
C5	-1.404	2.900	0.000
C6	1.404	-2.900	0.000
C7	-2.808	3.507	0.000
C8	2.808	-3.507	0.000
C9	-2.800	5.035	0.000
C10	2.800	-5.035	0.000
H11	0.547	1.124	0.871
H12	0.547	1.124	-0.871
H13	-0.547	-1.124	0.871
H14	-0.547	-1.124	-0.871
H15	-1.951	1.012	-0.871
H16	-1.951	1.012	0.871
H17	1.951	-1.012	-0.871
H18	1.951	-1.012	0.871
H19	-0.858	3.261	0.871
H20	-0.858	3.261	-0.871
H21	0.858	-3.261	0.871
H22	0.858	-3.261	-0.871
H23	-3.355	3.150	-0.871
H24	-3.355	3.150	0.871
H25	3.355	-3.150	-0.871
H26	3.355	-3.150	0.871
H27	-3.810	5.435	0.000
H28	-2.290	5.425	0.877
H29	-2.290	5.425	-0.877
H30	3.810	-5.435	0.000
H31	2.290	-5.425	0.877
H32	2.290	-5.425	-0.877

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		1.5296	1.5295	2.5559	2.5559	3.9249	3.9253	5.1123	5.1067	6.4406	1.0892	1.0892	2.1506	2.1506	2.1507	2.1507	2.7784	2.7784	2.7794	2.7794	4.2071	4.2071	4.2071	4.2071	5.2282	5.2282	6.0268	5.2660	5.2660	7.2764	6.6577	6.6577
C2	1.5296		2.5559	1.5295	3.9249	2.5559	5.1123	3.9253	6.4406	5.1067	2.1506	2.1506	1.0892	1.0892	2.7784	2.7784	2.1507	2.1507	4.2071	4.2071	2.7794	2.7794	5.2282	5.2282	4.2071	4.2071	7.2764	6.6577	6.6577	6.0268	5.2660	5.2660
C3	1.5295	2.5559		3.9249	1.5294	5.1119	2.5564	6.4452	3.9212	7.6627	2.1506	2.1506	2.7783	2.7783	1.0893	1.0893	4.2061	4.2061	2.1512	2.1512	5.2277	5.2277	2.7796	2.7796	6.6212	6.6212	4.7223	4.2412	4.2412	8.5733	7.7846	7.7846
C4	2.5559	1.5295	3.9249		5.1119	1.5294	6.4452	2.5564	7.6627	3.9212	2.7783	2.7783	2.1506	2.1506	4.2061	4.2061	1.0893	1.0893	5.2277	5.2277	2.1512	2.1512	6.6212	6.6212	2.7796	2.7796	8.5733	7.7846	7.7846	4.7223	4.2412	4.2412
C5	2.5559	3.9249	1.5294	5.1119		6.4448	1.5295	7.6683	2.5508	8.9806	2.7784	2.7784	4.2060	4.2060	2.1504	2.1504	5.2267	5.2267	1.0894	1.0894	6.6208	6.6208	2.1504	2.1504	7.7465	7.7465	3.4942	2.8155	2.8155	9.8315	9.1502	9.1502
C6	3.9249	2.5559	5.1119	1.5294	6.4448		7.6683	1.5295	8.9806	2.5508	4.2060	4.2060	2.7784	2.7784	5.2267	5.2267	2.1504	2.1504	6.6208	6.6208	1.0894	1.0894	7.7465	7.7465	2.1504	2.1504	9.8315	9.1502	9.1502	3.4942	2.8155	2.8155
C7	3.9253	5.1123	2.5564	6.4452	1.5295	7.6683		8.9860	1.5280	10.2191	4.2063	4.2063	5.2272	5.2272	2.7789	2.7789	6.6202	6.6202	2.1498	2.1498	7.7464	7.7464	1.0884	1.0884	9.1134	9.1134	2.1720	2.1711	2.1711	11.1246	10.3221	10.3221
C8	5.1123	3.9253	6.4452	2.5564	7.6683	1.5295	8.9860		10.2191	1.5280	5.2272	5.2272	4.2063	4.2063	6.6202	6.6202	2.7789	2.7789	7.7464	7.7464	2.1498	2.1498	9.1134	9.1134	1.0884	1.0884	11.1246	10.3221	10.3221	2.1720	2.1711	2.1711
C9	5.1067	6.4406	3.9212	7.6627	2.5508	8.9806	1.5280	10.2191		11.5230	5.2208	5.2208	6.6163	6.6163	4.2035	4.2035	7.7392	7.7392	2.7711	2.7711	9.1085	9.1085	2.1497	2.1497	10.2778	10.2778	1.0858	1.0866	1.0866	12.3819	11.6660	11.6660
C10	6.4406	5.1067	7.6627	3.9212	8.9806	2.5508	10.2191	1.5280	11.5230		6.6163	6.6163	5.2208	5.2208	7.7392	7.7392	4.2035	4.2035	9.1085	9.1085	2.7711	2.7711	10.2778	10.2778	2.1497	2.1497	12.3819	11.6660	11.6660	1.0858	1.0866	1.0866
H11	1.0892	2.1506	2.1506	2.7783	2.7784	4.2060	4.2063	5.2272	5.2208	6.6163		1.7421	2.4998	3.0469	3.0470	2.4998	3.0932	2.5560	2.5571	3.0941	4.3958	4.7284	4.7282	4.3958	5.4022	5.1137	6.1901	5.1521	5.4406	7.3772	6.7770	6.9988
H12	1.0892	2.1506	2.1506	2.7783	2.7784	4.2060	4.2063	5.2272	5.2208	6.6163	1.7421		3.0469	2.4998	2.4998	3.0470	2.5560	3.0932	3.0941	2.5571	4.7284	4.3958	4.3958	4.7282	5.1137	5.4022	6.1901	5.4406	5.1521	7.3772	6.9988	6.7770
H13	2.1506	1.0892	2.7783	2.1506	4.2060	2.7784	5.2272	4.2063	6.6163	5.2208	2.4998	3.0469		1.7421	3.0932	2.5560	3.0470	2.4998	4.3958	4.7284	2.5571	3.0941	5.4022	5.1137	4.7282	4.3958	7.3772	6.7770	6.9988	6.1901	5.1521	5.4406
H14	2.1506	1.0892	2.7783	2.1506	4.2060	2.7784	5.2272	4.2063	6.6163	5.2208	3.0469	2.4998	1.7421		2.5560	3.0932	2.4998	3.0470	4.7284	4.3958	3.0941	2.5571	5.1137	5.4022	4.3958	4.7282	7.3772	6.9988	6.7770	6.1901	5.4406	5.1521
H15	2.1507	2.7784	1.0893	4.2061	2.1504	5.2267	2.7789	6.6202	4.2035	7.7392	3.0470	2.4998	3.0932	2.5560		1.7421	4.3949	4.7276	3.0474	2.5003	5.4017	5.1130	2.5577	3.0944	6.7427	6.9640	4.8762	4.7588	4.4261	8.6889	7.9038	7.7081
H16	2.1507	2.7784	1.0893	4.2061	2.1504	5.2267	2.7789	6.6202	4.2035	7.7392	2.4998	3.0470	2.5560	3.0932	1.7421		4.7276	4.3949	2.5003	3.0474	5.1130	5.4017	3.0944	2.5577	6.9640	6.7427	4.8762	4.4261	4.7588	8.6889	7.7081	7.9038
H17	2.7784	2.1507	4.2061	1.0893	5.2267	2.1504	6.6202	2.7789	7.7392	4.2035	3.0932	2.5560	3.0470	2.4998	4.3949	4.7276		1.7421	5.4017	5.1130	3.0474	2.5003	6.7427	6.9640	2.5577	3.0944	8.6889	7.9038	7.7081	4.8762	4.7588	4.4261
H18	2.7784	2.1507	4.2061	1.0893	5.2267	2.1504	6.6202	2.7789	7.7392	4.2035	2.5560	3.0932	2.4998	3.0470	4.7276	4.3949	1.7421		5.1130	5.4017	2.5003	3.0474	6.9640	6.7427	3.0944	2.5577	8.6889	7.7081	7.9038	4.8762	4.4261	4.7588
H19	2.7794	4.2071	2.1512	5.2277	1.0894	6.6208	2.1498	7.7464	2.7711	9.1085	2.5571	3.0941	4.3958	4.7284	3.0474	2.5003	5.4017	5.1130		1.7421	6.7434	6.9648	3.0460	2.4989	7.8660	7.6708	3.7679	2.5951	3.1290	9.9074	9.2385	9.4024
H20	2.7794	4.2071	2.1512	5.2277	1.0894	6.6208	2.1498	7.7464	2.7711	9.1085	3.0941	2.5571	4.7284	4.3958	2.5003	3.0474	5.1130	5.4017	1.7421		6.9648	6.7434	2.4989	3.0460	7.6708	7.8660	3.7679	3.1290	2.5951	9.9074	9.4024	9.2385
H21	4.2071	2.7794	5.2277	2.1512	6.6208	1.0894	7.7464	2.1498	9.1085	2.7711	4.3958	4.7284	2.5571	3.0941	5.4017	5.1130	3.0474	2.5003	6.7434	6.9648		1.7421	7.8660	7.6708	3.0460	2.4989	9.9074	9.2385	9.4024	3.7679	2.5951	3.1290
H22	4.2071	2.7794	5.2277	2.1512	6.6208	1.0894	7.7464	2.1498	9.1085	2.7711	4.7284	4.3958	3.0941	2.5571	5.1130	5.4017	2.5003	3.0474	6.9648	6.7434	1.7421		7.6708	7.8660	2.4989	3.0460	9.9074	9.4024	9.2385	3.7679	3.1290	2.5951
H23	4.2071	5.2282	2.7796	6.6212	2.1504	7.7465	1.0884	9.1134	2.1497	10.2778	4.7282	4.3958	5.4022	5.1137	2.5577	3.0944	6.7427	6.9640	3.0460	2.4989	7.8660	7.6708		1.7413	9.2030	9.3663	2.4872	3.0599	2.5117	11.2151	10.4135	10.2658
H24	4.2071	5.2282	2.7796	6.6212	2.1504	7.7465	1.0884	9.1134	2.1497	10.2778	4.3958	4.7282	5.1137	5.4022	3.0944	2.5577	6.9640	6.7427	2.4989	3.0460	7.6708	7.8660	1.7413		9.3663	9.2030	2.4872	2.5117	3.0599	11.2151	10.2658	10.4135
H25	5.2282	4.2071	6.6212	2.7796	7.7465	2.1504	9.1134	1.0884	10.2778	2.1497	5.4022	5.1137	4.7282	4.3958	6.7427	6.9640	2.5577	3.0944	7.8660	7.6708	3.0460	2.4989	9.2030	9.3663		1.7413	11.2151	10.4135	10.2658	2.4872	3.0599	2.5117
H26	5.2282	4.2071	6.6212	2.7796	7.7465	2.1504	9.1134	1.0884	10.2778	2.1497	5.1137	5.4022	4.3958	4.7282	6.9640	6.7427	3.0944	2.5577	7.6708	7.8660	2.4989	3.0460	9.3663	9.2030	1.7413		11.2151	10.2658	10.4135	2.4872	2.5117	3.0599
H27	6.0268	7.2764	4.7223	8.5733	3.4942	9.8315	2.1720	11.1246	1.0858	12.3819	6.1901	6.1901	7.3772	7.3772	4.8762	4.8762	8.6889	8.6889	3.7679	3.7679	9.9074	9.9074	2.4872	2.4872	11.2151	11.2151		1.7545	1.7545	13.2740	12.4863	12.4863
H28	5.2660	6.6577	4.2412	7.7846	2.8155	9.1502	2.1711	10.3221	1.0866	11.6660	5.1521	5.4406	6.7770	6.9988	4.7588	4.4261	7.9038	7.7081	2.5951	3.1290	9.2385	9.4024	3.0599	2.5117	10.4135	10.2658	1.7545		1.7542	12.4863	11.7769	11.9068
H29	5.2660	6.6577	4.2412	7.7846	2.8155	9.1502	2.1711	10.3221	1.0866	11.6660	5.4406	5.1521	6.9988	6.7770	4.4261	4.7588	7.7081	7.9038	3.1290	2.5951	9.4024	9.2385	2.5117	3.0599	10.2658	10.4135	1.7545	1.7542		12.4863	11.9068	11.7769
H30	7.2764	6.0268	8.5733	4.7223	9.8315	3.4942	11.1246	2.1720	12.3819	1.0858	7.3772	7.3772	6.1901	6.1901	8.6889	8.6889	4.8762	4.8762	9.9074	9.9074	3.7679	3.7679	11.2151	11.2151	2.4872	2.4872	13.2740	12.4863	12.4863		1.7545	1.7545
H31	6.6577	5.2660	7.7846	4.2412	9.1502	2.8155	10.3221	2.1711	11.6660	1.0866	6.7770	6.9988	5.1521	5.4406	7.9038	7.7081	4.7588	4.4261	9.2385	9.4024	2.5951	3.1290	10.4135	10.2658	3.0599	2.5117	12.4863	11.7769	11.9068	1.7545		1.7542
H32	6.6577	5.2660	7.7846	4.2412	9.1502	2.8155	10.3221	2.1711	11.6660	1.0866	6.9988	6.7770	5.4406	5.1521	7.7081	7.9038	4.4261	4.7588	9.4024	9.2385	3.1290	2.5951	10.2658	10.4135	2.5117	3.0599	12.4863	11.9068	11.7769	1.7545	1.7542

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.340		C1	C2	H13	109.263
C1	C2	H14	109.263		C1	C3	C5	113.350
C1	C3	H15	109.266		C1	C3	H16	109.266
C2	C1	C3	113.340		C2	C1	H11	109.263
C2	C1	H12	109.263		C2	C4	C6	113.350
C2	C4	H17	109.266		C2	C4	H18	109.266
C3	C1	H11	109.263		C3	C1	H12	109.263
C3	C5	C7	113.386		C3	C5	H19	109.314
C3	C5	H20	109.314		C4	C2	H13	109.263
C4	C2	H14	109.263		C4	C6	C8	113.386
C4	C6	H21	109.314		C4	C6	H22	109.314
C5	C3	H15	109.257		C5	C3	H16	109.257
C5	C7	C9	113.085		C5	C7	H23	109.297
C5	C7	H24	109.297		C6	C4	H17	109.257
C6	C4	H18	109.257		C6	C8	C10	113.085
C6	C8	H25	109.297		C6	C8	H26	109.297
C7	C5	H19	109.195		C7	C5	H20	109.195
C7	C9	H27	111.277		C7	C9	H28	111.150
C7	C9	H29	111.150		C8	C6	H21	109.195
C8	C6	H22	109.195		C8	C10	H30	111.277
C8	C10	H31	111.150		C8	C10	H32	111.150
C9	C7	H23	109.345		C9	C7	H24	109.345
C10	C8	H25	109.345		C10	C8	H26	109.345
H11	C1	H12	106.199		H13	C2	H14	106.199
H15	C3	H16	106.197		H17	C4	H18	106.197
H19	C5	H20	106.185		H21	C6	H22	106.185
H23	C7	H24	106.241		H25	C8	H26	106.241
H27	C9	H28	107.723		H27	C9	H29	107.723
H28	C9	H29	107.643		H30	C10	H31	107.723
H30	C10	H32	107.723		H31	C10	H32	107.643

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.210
2	C	-0.210
3	C	-0.210
4	C	-0.210
5	C	-0.206
6	C	-0.206
7	C	-0.213
8	C	-0.213
9	C	-0.332
10	C	-0.332
11	H	0.105
12	H	0.105
13	H	0.105
14	H	0.105
15	H	0.105
16	H	0.105
17	H	0.105
18	H	0.105
19	H	0.105
20	H	0.105
21	H	0.105
22	H	0.105
23	H	0.107
24	H	0.107
25	H	0.107
26	H	0.107
27	H	0.111
28	H	0.109
29	H	0.109
30	H	0.111
31	H	0.109
32	H	0.109

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 -69.479 0.372 0.000 y 0.372 -71.091 0.000 z 0.000 0.000 -67.590

Traceless   x y z x -0.139 0.372 0.000 y 0.372 -2.556 0.000 z 0.000 0.000 2.695

Polar 3z2-r2 5.391 x2-y2 1.612 xy 0.372 xz 0.000 yz 0.000

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

	x	y	z
x	15.437	-2.417	0.000
y	-2.417	17.861	0.000
z	0.000	0.000	13.698

<r²> (average value of r²) Ų

<r2>	1259.504
(<r2>)1/2	35.489