All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-394.486936
Energy at 298.15K	-394.510641
HF Energy	-394.486936
Nuclear repulsion energy	517.556589

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 B3LYPultrafine/cc-pVTZ

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	3083	2980	0.00
2	Ag	3020	2919	0.00
3	Ag	3010	2910	0.00
4	Ag	2999	2899	0.00
5	Ag	2995	2895	0.00
6	Ag	2992	2892	0.00
7	Ag	1515	1465	0.00
8	Ag	1504	1454	0.00
9	Ag	1493	1443	0.00
10	Ag	1488	1439	0.00
11	Ag	1485	1436	0.00
12	Ag	1416	1369	0.00
13	Ag	1401	1354	0.00
14	Ag	1397	1351	0.00
15	Ag	1358	1313	0.00
16	Ag	1284	1241	0.00
17	Ag	1153	1115	0.00
18	Ag	1064	1029	0.00
19	Ag	1063	1028	0.00
20	Ag	1033	999	0.00
21	Ag	1009	976	0.00
22	Ag	891	862	0.00
23	Ag	502	486	0.00
24	Ag	360	348	0.00
25	Ag	221	214	0.00
26	Ag	132	128	0.00
27	Au	3078	2976	142.86
28	Au	3054	2952	187.11
29	Au	3038	2937	5.38
30	Au	3019	2919	0.01
31	Au	3008	2907	0.08
32	Au	1501	1451	13.20
33	Au	1340	1295	0.04
34	Au	1334	1289	0.78
35	Au	1297	1254	0.13
36	Au	1228	1187	0.01
37	Au	1052	1017	0.09
38	Au	931	900	0.41
39	Au	806	779	0.67
40	Au	740	716	1.43
41	Au	732	707	6.66
42	Au	245	237	0.00
43	Au	153	148	0.00
44	Au	130	126	0.00
45	Au	55	53	0.01
46	Au	31	30	0.00
47	Bg	3078	2976	0.00
48	Bg	3047	2945	0.00
49	Bg	3029	2928	0.00
50	Bg	3012	2912	0.00
51	Bg	3006	2906	0.00
52	Bg	1501	1451	0.00
53	Bg	1341	1297	0.00
54	Bg	1328	1284	0.00
55	Bg	1322	1278	0.00
56	Bg	1263	1221	0.00
57	Bg	1208	1167	0.00
58	Bg	997	964	0.00
59	Bg	865	836	0.00
60	Bg	763	738	0.00
61	Bg	733	708	0.00
62	Bg	244	236	0.00
63	Bg	165	159	0.00
64	Bg	107	103	0.00
65	Bg	79	76	0.00
66	Bu	3083	2980	88.95
67	Bu	3020	2919	103.13
68	Bu	3012	2912	223.46
69	Bu	3005	2905	2.53
70	Bu	2994	2894	2.77
71	Bu	2992	2892	0.20
72	Bu	1518	1468	13.28
73	Bu	1510	1460	2.03
74	Bu	1498	1448	1.26
75	Bu	1489	1439	0.45
76	Bu	1485	1436	0.00
77	Bu	1416	1369	3.15
78	Bu	1402	1355	1.61
79	Bu	1385	1339	1.61
80	Bu	1323	1279	1.30
81	Bu	1243	1202	1.68
82	Bu	1115	1078	4.52
83	Bu	1065	1030	0.22
84	Bu	1043	1008	0.47
85	Bu	983	950	0.01
86	Bu	903	872	3.07
87	Bu	475	459	0.03
88	Bu	399	385	0.14
89	Bu	240	232	0.01
90	Bu	50	48	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66185.5 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 63981.5 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.28563	0.00843	0.00831

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

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	-1.401	1.378	0.000
C4	1.401	-1.378	0.000
C5	-1.401	2.908	0.000
C6	1.401	-2.908	0.000
C7	-2.802	3.522	0.000
C8	2.802	-3.522	0.000
C9	-2.791	5.050	0.000
C10	2.791	-5.050	0.000
H11	0.552	1.125	0.875
H12	0.552	1.125	-0.875
H13	-0.552	-1.125	0.875
H14	-0.552	-1.125	-0.875
H15	-1.953	1.018	-0.875
H16	-1.953	1.018	0.875
H17	1.953	-1.018	-0.875
H18	1.953	-1.018	0.875
H19	-0.850	3.269	0.875
H20	-0.850	3.269	-0.875
H21	0.850	-3.269	0.875
H22	0.850	-3.269	-0.875
H23	-3.352	3.162	-0.874
H24	-3.352	3.162	0.874
H25	3.352	-3.162	-0.874
H26	3.352	-3.162	0.874
H27	-3.804	5.457	0.000
H28	-2.277	5.441	0.881
H29	-2.277	5.441	-0.881
H30	3.804	-5.457	0.000
H31	2.277	-5.441	0.881
H32	2.277	-5.441	-0.881

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		1.5295	1.5295	2.5603	2.5601	3.9304	3.9308	5.1210	5.1142	6.4500	1.0951	1.0951	2.1544	2.1544	2.1545	2.1545	2.7848	2.7848	2.7855	2.7855	4.2141	4.2141	4.2128	4.2128	5.2363	5.2363	6.0400	5.2750	5.2750	7.2920	6.6684	6.6684
C2	1.5295		2.5603	1.5295	3.9304	2.5601	5.1210	3.9308	6.4500	5.1142	2.1544	2.1544	1.0951	1.0951	2.7848	2.7848	2.1545	2.1545	4.2141	4.2141	2.7855	2.7855	5.2363	5.2363	4.2128	4.2128	7.2920	6.6684	6.6684	6.0400	5.2750	5.2750
C3	1.5295	2.5603		3.9306	1.5293	5.1205	2.5607	6.4556	3.9262	7.6745	2.1544	2.1544	2.7847	2.7847	1.0951	1.0951	4.2134	4.2134	2.1550	2.1550	5.2373	5.2373	2.7843	2.7843	6.6309	6.6309	4.7335	4.2481	4.2481	8.5909	7.7975	7.7975
C4	2.5603	1.5295	3.9306		5.1205	1.5293	6.4556	2.5607	7.6745	3.9262	2.7847	2.7847	2.1544	2.1544	4.2134	4.2134	1.0951	1.0951	5.2373	5.2373	2.1550	2.1550	6.6309	6.6309	2.7843	2.7843	8.5909	7.7975	7.7975	4.7335	4.2481	4.2481
C5	2.5601	3.9304	1.5293	5.1205		6.4549	1.5295	7.6812	2.5541	8.9943	2.7846	2.7846	4.2131	4.2131	2.1542	2.1542	5.2363	5.2363	1.0953	1.0953	6.6318	6.6318	2.1532	2.1532	7.7584	7.7584	3.5030	2.8214	2.8214	9.8513	9.1649	9.1649
C6	3.9304	2.5601	5.1205	1.5293	6.4549		7.6812	1.5295	8.9943	2.5541	4.2131	4.2131	2.7846	2.7846	5.2363	5.2363	2.1542	2.1542	6.6318	6.6318	1.0953	1.0953	7.7584	7.7584	2.1532	2.1532	9.8513	9.1649	9.1649	3.5030	2.8214	2.8214
C7	3.9308	5.1210	2.5607	6.4556	1.5295	7.6812		9.0007	1.5282	10.2352	4.2134	4.2134	5.2369	5.2369	2.7852	2.7852	6.6315	6.6315	2.1537	2.1537	7.7599	7.7599	1.0942	1.0942	9.1272	9.1272	2.1788	2.1754	2.1754	11.1465	10.3391	10.3391
C8	5.1210	3.9308	6.4556	2.5607	7.6812	1.5295	9.0007		10.2352	1.5282	5.2369	5.2369	4.2134	4.2134	6.6315	6.6315	2.7852	2.7852	7.7599	7.7599	2.1537	2.1537	9.1272	9.1272	1.0942	1.0942	11.1465	10.3391	10.3391	2.1788	2.1754	2.1754
C9	5.1142	6.4500	3.9262	7.6745	2.5541	8.9943	1.5282	10.2352		11.5402	5.2290	5.2290	6.6270	6.6270	4.2105	4.2105	7.7516	7.7516	2.7760	2.7760	9.1231	9.1231	2.1554	2.1554	10.2927	10.2927	1.0911	1.0921	1.0921	12.4050	11.6841	11.6841
C10	6.4500	5.1142	7.6745	3.9262	8.9943	2.5541	10.2352	1.5282	11.5402		6.6270	6.6270	5.2290	5.2290	7.7516	7.7516	4.2105	4.2105	9.1231	9.1231	2.7760	2.7760	10.2927	10.2927	2.1554	2.1554	12.4050	11.6841	11.6841	1.0911	1.0921	1.0921
H11	1.0951	2.1544	2.1544	2.7847	2.7846	4.2131	4.2134	5.2369	5.2290	6.6270		1.7494	2.5064	3.0565	3.0566	2.5064	3.1010	2.5604	2.5611	3.1016	4.4045	4.7392	4.7376	4.4030	5.4112	5.1208	6.2043	5.1598	5.4502	7.3935	6.7889	7.0122
H12	1.0951	2.1544	2.1544	2.7847	2.7846	4.2131	4.2134	5.2369	5.2290	6.6270	1.7494		3.0565	2.5064	2.5064	3.0566	2.5604	3.1010	3.1016	2.5611	4.7392	4.4045	4.4030	4.7376	5.1208	5.4112	6.2043	5.4502	5.1598	7.3935	7.0122	6.7889
H13	2.1544	1.0951	2.7847	2.1544	4.2131	2.7846	5.2369	4.2134	6.6270	5.2290	2.5064	3.0565		1.7494	3.1010	2.5604	3.0566	2.5064	4.4045	4.7392	2.5611	3.1016	5.4112	5.1208	4.7376	4.4030	7.3935	6.7889	7.0122	6.2043	5.1598	5.4502
H14	2.1544	1.0951	2.7847	2.1544	4.2131	2.7846	5.2369	4.2134	6.6270	5.2290	3.0565	2.5064	1.7494		2.5604	3.1010	2.5064	3.0566	4.7392	4.4045	3.1016	2.5611	5.1208	5.4112	4.4030	4.7376	7.3935	7.0122	6.7889	6.2043	5.4502	5.1598
H15	2.1545	2.7848	1.0951	4.2134	2.1542	5.2363	2.7852	6.6315	4.2105	7.7516	3.0566	2.5064	3.1010	2.5604		1.7494	4.4038	4.7385	3.0570	2.5069	5.4121	5.1215	2.5604	3.1007	6.7534	6.9762	4.8883	4.7697	4.4349	8.7073	7.9172	7.7201
H16	2.1545	2.7848	1.0951	4.2134	2.1542	5.2363	2.7852	6.6315	4.2105	7.7516	2.5064	3.0566	2.5604	3.1010	1.7494		4.7385	4.4038	2.5069	3.0570	5.1215	5.4121	3.1007	2.5604	6.9762	6.7534	4.8883	4.4349	4.7697	8.7073	7.7201	7.9172
H17	2.7848	2.1545	4.2134	1.0951	5.2363	2.1542	6.6315	2.7852	7.7516	4.2105	3.1010	2.5604	3.0566	2.5064	4.4038	4.7385		1.7494	5.4121	5.1215	3.0570	2.5069	6.7534	6.9762	2.5604	3.1007	8.7073	7.9172	7.7201	4.8883	4.7697	4.4349
H18	2.7848	2.1545	4.2134	1.0951	5.2363	2.1542	6.6315	2.7852	7.7516	4.2105	2.5604	3.1010	2.5064	3.0566	4.7385	4.4038	1.7494		5.1215	5.4121	2.5069	3.0570	6.9762	6.7534	3.1007	2.5604	8.7073	7.7201	7.9172	4.8883	4.4349	4.7697
H19	2.7855	4.2141	2.1550	5.2373	1.0953	6.6318	2.1537	7.7599	2.7760	9.1231	2.5611	3.1016	4.4045	4.7392	3.0570	2.5069	5.4121	5.1215		1.7494	6.7554	6.9783	3.0549	2.5048	7.8785	7.6819	3.7783	2.5986	3.1360	9.9276	9.2540	9.4191
H20	2.7855	4.2141	2.1550	5.2373	1.0953	6.6318	2.1537	7.7599	2.7760	9.1231	3.1016	2.5611	4.7392	4.4045	2.5069	3.0570	5.1215	5.4121	1.7494		6.9783	6.7554	2.5048	3.0549	7.6819	7.8785	3.7783	3.1360	2.5986	9.9276	9.4191	9.2540
H21	4.2141	2.7855	5.2373	2.1550	6.6318	1.0953	7.7599	2.1537	9.1231	2.7760	4.4045	4.7392	2.5611	3.1016	5.4121	5.1215	3.0570	2.5069	6.7554	6.9783		1.7494	7.8785	7.6819	3.0549	2.5048	9.9276	9.2540	9.4191	3.7783	2.5986	3.1360
H22	4.2141	2.7855	5.2373	2.1550	6.6318	1.0953	7.7599	2.1537	9.1231	2.7760	4.7392	4.4045	3.1016	2.5611	5.1215	5.4121	2.5069	3.0570	6.9783	6.7554	1.7494		7.6819	7.8785	2.5048	3.0549	9.9276	9.4191	9.2540	3.7783	3.1360	2.5986
H23	4.2128	5.2363	2.7843	6.6309	2.1532	7.7584	1.0942	9.1272	2.1554	10.2927	4.7376	4.4030	5.4112	5.1208	2.5604	3.1007	6.7534	6.9762	3.0549	2.5048	7.8785	7.6819		1.7483	9.2161	9.3804	2.4970	3.0709	2.5200	11.2360	10.4293	10.2805
H24	4.2128	5.2363	2.7843	6.6309	2.1532	7.7584	1.0942	9.1272	2.1554	10.2927	4.4030	4.7376	5.1208	5.4112	3.1007	2.5604	6.9762	6.7534	2.5048	3.0549	7.6819	7.8785	1.7483		9.3804	9.2161	2.4970	2.5200	3.0709	11.2360	10.2805	10.4293
H25	5.2363	4.2128	6.6309	2.7843	7.7584	2.1532	9.1272	1.0942	10.2927	2.1554	5.4112	5.1208	4.7376	4.4030	6.7534	6.9762	2.5604	3.1007	7.8785	7.6819	3.0549	2.5048	9.2161	9.3804		1.7483	11.2360	10.4293	10.2805	2.4970	3.0709	2.5200
H26	5.2363	4.2128	6.6309	2.7843	7.7584	2.1532	9.1272	1.0942	10.2927	2.1554	5.1208	5.4112	4.4030	4.7376	6.9762	6.7534	3.1007	2.5604	7.6819	7.8785	2.5048	3.0549	9.3804	9.2161	1.7483		11.2360	10.2805	10.4293	2.4970	2.5200	3.0709
H27	6.0400	7.2920	4.7335	8.5909	3.5030	9.8513	2.1788	11.1465	1.0911	12.4050	6.2043	6.2043	7.3935	7.3935	4.8883	4.8883	8.7073	8.7073	3.7783	3.7783	9.9276	9.9276	2.4970	2.4970	11.2360	11.2360		1.7625	1.7625	13.3030	12.5101	12.5101
H28	5.2750	6.6684	4.2481	7.7975	2.8214	9.1649	2.1754	10.3391	1.0921	11.6841	5.1598	5.4502	6.7889	7.0122	4.7697	4.4349	7.9172	7.7201	2.5986	3.1360	9.2540	9.4191	3.0709	2.5200	10.4293	10.2805	1.7625		1.7616	12.5101	11.7959	11.9267
H29	5.2750	6.6684	4.2481	7.7975	2.8214	9.1649	2.1754	10.3391	1.0921	11.6841	5.4502	5.1598	7.0122	6.7889	4.4349	4.7697	7.7201	7.9172	3.1360	2.5986	9.4191	9.2540	2.5200	3.0709	10.2805	10.4293	1.7625	1.7616		12.5101	11.9267	11.7959
H30	7.2920	6.0400	8.5909	4.7335	9.8513	3.5030	11.1465	2.1788	12.4050	1.0911	7.3935	7.3935	6.2043	6.2043	8.7073	8.7073	4.8883	4.8883	9.9276	9.9276	3.7783	3.7783	11.2360	11.2360	2.4970	2.4970	13.3030	12.5101	12.5101		1.7625	1.7625
H31	6.6684	5.2750	7.7975	4.2481	9.1649	2.8214	10.3391	2.1754	11.6841	1.0921	6.7889	7.0122	5.1598	5.4502	7.9172	7.7201	4.7697	4.4349	9.2540	9.4191	2.5986	3.1360	10.4293	10.2805	3.0709	2.5200	12.5101	11.7959	11.9267	1.7625		1.7616
H32	6.6684	5.2750	7.7975	4.2481	9.1649	2.8214	10.3391	2.1754	11.6841	1.0921	7.0122	6.7889	5.4502	5.1598	7.7201	7.9172	4.4349	4.7697	9.4191	9.2540	3.1360	2.5986	10.2805	10.4293	2.5200	3.0709	12.5101	11.9267	11.7959	1.7625	1.7616

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.647		C1	C2	H13	109.224
C1	C2	H14	109.224		C1	C3	C5	113.648
C1	C3	H15	109.226		C1	C3	H16	109.226
C2	C1	C3	113.647		C2	C1	H11	109.224
C2	C1	H12	109.224		C2	C4	C6	113.648
C2	C4	H17	109.226		C2	C4	H18	109.226
C3	C1	H11	109.224		C3	C1	H12	109.224
C3	C5	C7	113.687		C3	C5	H19	109.275
C3	C5	H20	109.275		C4	C2	H13	109.224
C4	C2	H14	109.224		C4	C6	C8	113.687
C4	C6	H21	109.275		C4	C6	H22	109.275
C5	C3	H15	109.221		C5	C3	H16	109.221
C5	C7	C9	113.294		C5	C7	H23	109.183
C5	C7	H24	109.183		C6	C4	H17	109.221
C6	C4	H18	109.221		C6	C8	C10	113.294
C6	C8	H25	109.183		C6	C8	H26	109.183
C7	C5	H19	109.161		C7	C5	H20	109.161
C7	C9	H27	111.483		C7	C9	H28	111.152
C7	C9	H29	111.152		C8	C6	H21	109.161
C8	C6	H22	109.161		C8	C10	H30	111.483
C8	C10	H31	111.152		C8	C10	H32	111.152
C9	C7	H23	109.437		C9	C7	H24	109.437
C10	C8	H25	109.437		C10	C8	H26	109.437
H11	C1	H12	106.015		H13	C2	H14	106.015
H15	C3	H16	106.018		H17	C4	H18	106.018
H19	C5	H20	105.997		H21	C6	H22	105.997
H23	C7	H24	106.050		H25	C8	H26	106.050
H27	C9	H28	107.673		H27	C9	H29	107.673
H28	C9	H29	107.519		H30	C10	H31	107.673
H30	C10	H32	107.673		H31	C10	H32	107.519

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.157
2	C	-0.157
3	C	-0.154
4	C	-0.154
5	C	-0.144
6	C	-0.144
7	C	-0.152
8	C	-0.152
9	C	-0.306
10	C	-0.306
11	H	0.079
12	H	0.079
13	H	0.079
14	H	0.079
15	H	0.078
16	H	0.078
17	H	0.078
18	H	0.078
19	H	0.078
20	H	0.078
21	H	0.078
22	H	0.078
23	H	0.083
24	H	0.083
25	H	0.083
26	H	0.083
27	H	0.097
28	H	0.089
29	H	0.089
30	H	0.097
31	H	0.089
32	H	0.089

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 -69.934 0.210 0.000 y 0.210 -71.811 0.000 z 0.000 0.000 -67.773

Traceless   x y z x -0.142 0.210 0.000 y 0.210 -2.957 0.000 z 0.000 0.000 3.099

Polar 3z2-r2 6.198 x2-y2 1.876 xy 0.210 xz 0.000 yz 0.000

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

	x	y	z
x	18.387	-3.290	0.000
y	-3.290	22.001	0.000
z	0.000	0.000	15.433

<r²> (average value of r²) Ų

<r2>	1263.772
(<r2>)1/2	35.550