All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at TPSSh/6-311G*

	hartrees
Energy at 0K	-394.444487
Energy at 298.15K	-394.468054
HF Energy	-394.444487
Nuclear repulsion energy	516.656005

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 TPSSh/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	3088	2975	0.00
2	Ag	3021	2910	0.00
3	Ag	3013	2902	0.00
4	Ag	3003	2892	0.00
5	Ag	3000	2889	0.00
6	Ag	2996	2886	0.00
7	Ag	1536	1480	0.00
8	Ag	1526	1470	0.00
9	Ag	1512	1457	0.00
10	Ag	1507	1452	0.00
11	Ag	1503	1448	0.00
12	Ag	1428	1375	0.00
13	Ag	1408	1356	0.00
14	Ag	1404	1352	0.00
15	Ag	1356	1307	0.00
16	Ag	1281	1234	0.00
17	Ag	1155	1113	0.00
18	Ag	1073	1034	0.00
19	Ag	1068	1029	0.00
20	Ag	1034	996	0.00
21	Ag	1015	978	0.00
22	Ag	892	859	0.00
23	Ag	489	471	0.00
24	Ag	346	333	0.00
25	Ag	219	211	0.00
26	Ag	129	124	0.00
27	Au	3086	2972	211.23
28	Au	3062	2950	229.08
29	Au	3046	2934	6.83
30	Au	3027	2916	0.04
31	Au	3014	2904	0.09
32	Au	1529	1473	15.12
33	Au	1355	1305	0.01
34	Au	1348	1298	0.97
35	Au	1307	1259	0.18
36	Au	1234	1189	0.01
37	Au	1055	1017	0.08
38	Au	927	893	0.46
39	Au	797	768	0.68
40	Au	731	704	1.40
41	Au	723	696	5.85
42	Au	247	238	0.00
43	Au	152	147	0.00
44	Au	126	121	0.00
45	Au	55	53	0.01
46	Au	31	30	0.00
47	Bg	3085	2972	0.00
48	Bg	3054	2942	0.00
49	Bg	3037	2925	0.00
50	Bg	3019	2908	0.00
51	Bg	3013	2902	0.00
52	Bg	1529	1473	0.00
53	Bg	1357	1307	0.00
54	Bg	1343	1294	0.00
55	Bg	1334	1285	0.00
56	Bg	1271	1224	0.00
57	Bg	1211	1166	0.00
58	Bg	996	960	0.00
59	Bg	858	826	0.00
60	Bg	753	726	0.00
61	Bg	723	697	0.00
62	Bg	246	237	0.00
63	Bg	160	154	0.00
64	Bg	106	102	0.00
65	Bg	76	73	0.00
66	Bu	3088	2975	122.55
67	Bu	3021	2910	117.76
68	Bu	3015	2904	280.67
69	Bu	3009	2898	9.15
70	Bu	2998	2888	4.67
71	Bu	2997	2886	0.03
72	Bu	1538	1481	13.91
73	Bu	1532	1475	0.90
74	Bu	1519	1463	0.54
75	Bu	1507	1452	0.24
76	Bu	1503	1448	0.00
77	Bu	1428	1375	3.39
78	Bu	1410	1358	1.21
79	Bu	1386	1335	1.70
80	Bu	1320	1271	1.80
81	Bu	1240	1195	2.67
82	Bu	1115	1074	4.99
83	Bu	1073	1033	0.26
84	Bu	1049	1010	0.51
85	Bu	988	951	0.00
86	Bu	901	868	3.42
87	Bu	460	443	0.02
88	Bu	392	377	0.14
89	Bu	231	223	0.00
90	Bu	55	53	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66400.1 cm^-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 63956.6 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 TPSSh/6-311G*

A	B	C
0.28333	0.00841	0.00829

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

Geometric Data calculated at TPSSh/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.767	0.000
C2	-0.002	-0.767	0.000
C3	-1.405	1.376	0.000
C4	1.405	-1.376	0.000
C5	-1.405	2.909	0.000
C6	1.405	-2.909	0.000
C7	-2.812	3.518	0.000
C8	2.812	-3.518	0.000
C9	-2.803	5.050	0.000
C10	2.803	-5.050	0.000
H11	0.554	1.128	0.878
H12	0.554	1.128	-0.878
H13	-0.554	-1.128	0.878
H14	-0.554	-1.128	-0.878
H15	-1.957	1.014	-0.878
H16	-1.957	1.014	0.878
H17	1.957	-1.014	-0.878
H18	1.957	-1.014	0.878
H19	-0.853	3.273	0.878
H20	-0.853	3.273	-0.878
H21	0.853	-3.273	0.878
H22	0.853	-3.273	-0.878
H23	-3.363	3.156	-0.877
H24	-3.363	3.156	0.877
H25	3.363	-3.156	-0.877
H26	3.363	-3.156	0.877
H27	-3.818	5.457	0.000
H28	-2.287	5.441	0.883
H29	-2.287	5.441	-0.883
H30	3.818	-5.457	0.000
H31	2.287	-5.441	0.883
H32	2.287	-5.441	-0.883

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		1.5332	1.5331	2.5617	2.5632	3.9347	3.9355	5.1243	5.1193	6.4554	1.0984	1.0984	2.1609	2.1609	2.1608	2.1608	2.7867	2.7867	2.7896	2.7896	4.2204	4.2204	4.2186	4.2186	5.2394	5.2394	6.0488	5.2794	5.2794	7.3004	6.6740	6.6740
C2	1.5332		2.5617	1.5331	3.9347	2.5632	5.1243	3.9355	6.4554	5.1193	2.1609	2.1609	1.0984	1.0984	2.7867	2.7867	2.1608	2.1608	4.2204	4.2204	2.7896	2.7896	5.2394	5.2394	4.2186	4.2186	7.3004	6.6740	6.6740	6.0488	5.2794	5.2794
C3	1.5331	2.5617		3.9338	1.5329	5.1248	2.5626	6.4608	3.9300	7.6809	2.1611	2.1611	2.7870	2.7870	1.0984	1.0984	4.2178	4.2178	2.1612	2.1612	5.2426	5.2426	2.7871	2.7871	6.6364	6.6364	4.7405	4.2522	4.2522	8.6008	7.8035	7.8035
C4	2.5617	1.5331	3.9338		5.1248	1.5329	6.4608	2.5626	7.6809	3.9300	2.7870	2.7870	2.1611	2.1611	4.2178	4.2178	1.0984	1.0984	5.2426	5.2426	2.1612	2.1612	6.6364	6.6364	2.7871	2.7871	8.6008	7.8035	7.8035	4.7405	4.2522	4.2522
C5	2.5632	3.9347	1.5329	5.1248		6.4616	1.5331	7.6875	2.5561	9.0026	2.7895	2.7895	4.2185	4.2185	2.1603	2.1603	5.2411	5.2411	1.0985	1.0985	6.6398	6.6398	2.1595	2.1595	7.7643	7.7643	3.5089	2.8230	2.8230	9.8627	9.1731	9.1731
C6	3.9347	2.5632	5.1248	1.5329	6.4616		7.6875	1.5331	9.0026	2.5561	4.2185	4.2185	2.7895	2.7895	5.2411	5.2411	2.1603	2.1603	6.6398	6.6398	1.0985	1.0985	7.7643	7.7643	2.1595	2.1595	9.8627	9.1731	9.1731	3.5089	2.8230	2.8230
C7	3.9355	5.1243	2.5626	6.4608	1.5331	7.6875		9.0079	1.5312	10.2436	4.2207	4.2207	5.2400	5.2400	2.7877	2.7877	6.6377	6.6377	2.1605	2.1605	7.7667	7.7667	1.0975	1.0975	9.1345	9.1345	2.1840	2.1802	2.1802	11.1584	10.3468	10.3468
C8	5.1243	3.9355	6.4608	2.5626	7.6875	1.5331	9.0079		10.2436	1.5312	5.2400	5.2400	4.2207	4.2207	6.6377	6.6377	2.7877	2.7877	7.7667	7.7667	2.1605	2.1605	9.1345	9.1345	1.0975	1.0975	11.1584	10.3468	10.3468	2.1840	2.1802	2.1802
C9	5.1193	6.4554	3.9300	7.6809	2.5561	9.0026	1.5312	10.2436		11.5503	5.2359	5.2359	6.6325	6.6325	4.2154	4.2154	7.7585	7.7585	2.7798	2.7798	9.1321	9.1321	2.1611	2.1611	10.3008	10.3008	1.0941	1.0951	1.0951	12.4184	11.6937	11.6937
C10	6.4554	5.1193	7.6809	3.9300	9.0026	2.5561	10.2436	1.5312	11.5503		6.6325	6.6325	5.2359	5.2359	7.7585	7.7585	4.2154	4.2154	9.1321	9.1321	2.7798	2.7798	10.3008	10.3008	2.1611	2.1611	12.4184	11.6937	11.6937	1.0941	1.0951	1.0951
H11	1.0984	2.1609	2.1611	2.7870	2.7895	4.2185	4.2207	5.2400	5.2359	6.6325		1.7552	2.5140	3.0661	3.0662	2.5142	3.1046	2.5609	2.5651	3.1081	4.4111	4.7475	4.7469	4.4107	5.4146	5.1224	6.2148	5.1649	5.4568	7.4017	6.7942	7.0187
H12	1.0984	2.1609	2.1611	2.7870	2.7895	4.2185	4.2207	5.2400	5.2359	6.6325	1.7552		3.0661	2.5140	2.5142	3.0662	2.5609	3.1046	3.1081	2.5651	4.7475	4.4111	4.4107	4.7469	5.1224	5.4146	6.2148	5.4568	5.1649	7.4017	7.0187	6.7942
H13	2.1609	1.0984	2.7870	2.1611	4.2185	2.7895	5.2400	4.2207	6.6325	5.2359	2.5140	3.0661		1.7552	3.1046	2.5609	3.0662	2.5142	4.4111	4.7475	2.5651	3.1081	5.4146	5.1224	4.7469	4.4107	7.4017	6.7942	7.0187	6.2148	5.1649	5.4568
H14	2.1609	1.0984	2.7870	2.1611	4.2185	2.7895	5.2400	4.2207	6.6325	5.2359	3.0661	2.5140	1.7552		2.5609	3.1046	2.5142	3.0662	4.7475	4.4111	3.1081	2.5651	5.1224	5.4146	4.4107	4.7469	7.4017	7.0187	6.7942	6.2148	5.4568	5.1649
H15	2.1608	2.7867	1.0984	4.2178	2.1603	5.2411	2.7877	6.6377	4.2154	7.7585	3.0662	2.5142	3.1046	2.5609		1.7551	4.4089	4.7454	3.0662	2.5142	5.4181	5.1260	2.5615	3.1048	6.7596	6.9836	4.8959	4.7759	4.4395	8.7177	7.9239	7.7258
H16	2.1608	2.7867	1.0984	4.2178	2.1603	5.2411	2.7877	6.6377	4.2154	7.7585	2.5142	3.0662	2.5609	3.1046	1.7551		4.7454	4.4089	2.5142	3.0662	5.1260	5.4181	3.1048	2.5615	6.9836	6.7596	4.8959	4.4395	4.7759	8.7177	7.7258	7.9239
H17	2.7867	2.1608	4.2178	1.0984	5.2411	2.1603	6.6377	2.7877	7.7585	4.2154	3.1046	2.5609	3.0662	2.5142	4.4089	4.7454		1.7551	5.4181	5.1260	3.0662	2.5142	6.7596	6.9836	2.5615	3.1048	8.7177	7.9239	7.7258	4.8959	4.7759	4.4395
H18	2.7867	2.1608	4.2178	1.0984	5.2411	2.1603	6.6377	2.7877	7.7585	4.2154	2.5609	3.1046	2.5142	3.0662	4.7454	4.4089	1.7551		5.1260	5.4181	2.5142	3.0662	6.9836	6.7596	3.1048	2.5615	8.7177	7.7258	7.9239	4.8959	4.4395	4.7759
H19	2.7896	4.2204	2.1612	5.2426	1.0985	6.6398	2.1605	7.7667	2.7798	9.1321	2.5651	3.1081	4.4111	4.7475	3.0662	2.5142	5.4181	5.1260		1.7551	6.7643	6.9883	3.0646	2.5126	7.8852	7.6875	3.7856	2.5998	3.1400	9.9396	9.2626	9.4285
H20	2.7896	4.2204	2.1612	5.2426	1.0985	6.6398	2.1605	7.7667	2.7798	9.1321	3.1081	2.5651	4.7475	4.4111	2.5142	3.0662	5.1260	5.4181	1.7551		6.9883	6.7643	2.5126	3.0646	7.6875	7.8852	3.7856	3.1400	2.5998	9.9396	9.4285	9.2626
H21	4.2204	2.7896	5.2426	2.1612	6.6398	1.0985	7.7667	2.1605	9.1321	2.7798	4.4111	4.7475	2.5651	3.1081	5.4181	5.1260	3.0662	2.5142	6.7643	6.9883		1.7551	7.8852	7.6875	3.0646	2.5126	9.9396	9.2626	9.4285	3.7856	2.5998	3.1400
H22	4.2204	2.7896	5.2426	2.1612	6.6398	1.0985	7.7667	2.1605	9.1321	2.7798	4.7475	4.4111	3.1081	2.5651	5.1260	5.4181	2.5142	3.0662	6.9883	6.7643	1.7551		7.6875	7.8852	2.5126	3.0646	9.9396	9.4285	9.2626	3.7856	3.1400	2.5998
H23	4.2186	5.2394	2.7871	6.6364	2.1595	7.7643	1.0975	9.1345	2.1611	10.3008	4.7469	4.4107	5.4146	5.1224	2.5615	3.1048	6.7596	6.9836	3.0646	2.5126	7.8852	7.6875		1.7541	9.2232	9.3885	2.5045	3.0791	2.5263	11.2476	10.4369	10.2874
H24	4.2186	5.2394	2.7871	6.6364	2.1595	7.7643	1.0975	9.1345	2.1611	10.3008	4.4107	4.7469	5.1224	5.4146	3.1048	2.5615	6.9836	6.7596	2.5126	3.0646	7.6875	7.8852	1.7541		9.3885	9.2232	2.5045	2.5263	3.0791	11.2476	10.2874	10.4369
H25	5.2394	4.2186	6.6364	2.7871	7.7643	2.1595	9.1345	1.0975	10.3008	2.1611	5.4146	5.1224	4.7469	4.4107	6.7596	6.9836	2.5615	3.1048	7.8852	7.6875	3.0646	2.5126	9.2232	9.3885		1.7541	11.2476	10.4369	10.2874	2.5045	3.0791	2.5263
H26	5.2394	4.2186	6.6364	2.7871	7.7643	2.1595	9.1345	1.0975	10.3008	2.1611	5.1224	5.4146	4.4107	4.7469	6.9836	6.7596	3.1048	2.5615	7.6875	7.8852	2.5126	3.0646	9.3885	9.2232	1.7541		11.2476	10.2874	10.4369	2.5045	2.5263	3.0791
H27	6.0488	7.3004	4.7405	8.6008	3.5089	9.8627	2.1840	11.1584	1.0941	12.4184	6.2148	6.2148	7.4017	7.4017	4.8959	4.8959	8.7177	8.7177	3.7856	3.7856	9.9396	9.9396	2.5045	2.5045	11.2476	11.2476		1.7675	1.7675	13.3198	12.5229	12.5229
H28	5.2794	6.6740	4.2522	7.8035	2.8230	9.1731	2.1802	10.3468	1.0951	11.6937	5.1649	5.4568	6.7942	7.0187	4.7759	4.4395	7.9239	7.7258	2.5998	3.1400	9.2626	9.4285	3.0791	2.5263	10.4369	10.2874	1.7675		1.7664	12.5229	11.8049	11.9363
H29	5.2794	6.6740	4.2522	7.8035	2.8230	9.1731	2.1802	10.3468	1.0951	11.6937	5.4568	5.1649	7.0187	6.7942	4.4395	4.7759	7.7258	7.9239	3.1400	2.5998	9.4285	9.2626	2.5263	3.0791	10.2874	10.4369	1.7675	1.7664		12.5229	11.9363	11.8049
H30	7.3004	6.0488	8.6008	4.7405	9.8627	3.5089	11.1584	2.1840	12.4184	1.0941	7.4017	7.4017	6.2148	6.2148	8.7177	8.7177	4.8959	4.8959	9.9396	9.9396	3.7856	3.7856	11.2476	11.2476	2.5045	2.5045	13.3198	12.5229	12.5229		1.7675	1.7675
H31	6.6740	5.2794	7.8035	4.2522	9.1731	2.8230	10.3468	2.1802	11.6937	1.0951	6.7942	7.0187	5.1649	5.4568	7.9239	7.7258	4.7759	4.4395	9.2626	9.4285	2.5998	3.1400	10.4369	10.2874	3.0791	2.5263	12.5229	11.8049	11.9363	1.7675		1.7664
H32	6.6740	5.2794	7.8035	4.2522	9.1731	2.8230	10.3468	2.1802	11.6937	1.0951	7.0187	6.7942	5.4568	5.1649	7.7258	7.9239	4.4395	4.7759	9.4285	9.2626	3.1400	2.5998	10.2874	10.4369	2.5263	3.0791	12.5229	11.9363	11.8049	1.7675	1.7664

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.320		C1	C2	H13	109.287
C1	C2	H14	109.287		C1	C3	C5	113.441
C1	C3	H15	109.278		C1	C3	H16	109.278
C2	C1	C3	113.320		C2	C1	H11	109.287
C2	C1	H12	109.287		C2	C4	C6	113.441
C2	C4	H17	109.278		C2	C4	H18	109.278
C3	C1	H11	109.309		C3	C1	H12	109.309
C3	C5	C7	113.404		C3	C5	H19	109.320
C3	C5	H20	109.320		C4	C2	H13	109.309
C4	C2	H14	109.309		C4	C6	C8	113.404
C4	C6	H21	109.320		C4	C6	H22	109.320
C5	C3	H15	109.263		C5	C3	H16	109.263
C5	C7	C9	113.052		C5	C7	H23	109.235
C5	C7	H24	109.235		C6	C4	H17	109.263
C6	C4	H18	109.263		C6	C8	C10	113.052
C6	C8	H25	109.235		C6	C8	H26	109.235
C7	C5	H19	109.247		C7	C5	H20	109.247
C7	C9	H27	111.502		C7	C9	H28	111.140
C7	C9	H29	111.140		C8	C6	H21	109.247
C8	C6	H22	109.247		C8	C10	H30	111.502
C8	C10	H31	111.140		C8	C10	H32	111.140
C9	C7	H23	109.491		C9	C7	H24	109.491
C10	C8	H25	109.491		C10	C8	H26	109.491
H11	C1	H12	106.073		H13	C2	H14	106.073
H15	C3	H16	106.052		H17	C4	H18	106.052
H19	C5	H20	106.039		H21	C6	H22	106.039
H23	C7	H24	106.100		H25	C8	H26	106.100
H27	C9	H28	107.676		H27	C9	H29	107.676
H28	C9	H29	107.518		H30	C10	H31	107.676
H30	C10	H32	107.676		H31	C10	H32	107.518

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.388
2	C	-0.388
3	C	-0.388
4	C	-0.388
5	C	-0.387
6	C	-0.387
7	C	-0.392
8	C	-0.392
9	C	-0.605
10	C	-0.605
11	H	0.195
12	H	0.195
13	H	0.195
14	H	0.195
15	H	0.194
16	H	0.194
17	H	0.194
18	H	0.194
19	H	0.193
20	H	0.193
21	H	0.193
22	H	0.193
23	H	0.195
24	H	0.195
25	H	0.195
26	H	0.195
27	H	0.204
28	H	0.201
29	H	0.201
30	H	0.204
31	H	0.201
32	H	0.201

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

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

	x	y	z
x	17.405	-3.030	0.000
y	-3.030	20.625	0.000
z	0.000	0.000	14.686

<r²> (average value of r²) Ų

<r2>	1265.752
(<r2>)1/2	35.577