All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-394.380706
Energy at 298.15K	-394.404355
HF Energy	-394.380706
Nuclear repulsion energy	515.699995

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/6-31+G**

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	3099	2984	0.00
2	Ag	3029	2916	0.00
3	Ag	3018	2906	0.00
4	Ag	3008	2895	0.00
5	Ag	3005	2893	0.00
6	Ag	3001	2889	0.00
7	Ag	1515	1458	0.00
8	Ag	1505	1449	0.00
9	Ag	1495	1439	0.00
10	Ag	1492	1437	0.00
11	Ag	1488	1432	0.00
12	Ag	1418	1365	0.00
13	Ag	1405	1352	0.00
14	Ag	1401	1349	0.00
15	Ag	1354	1303	0.00
16	Ag	1277	1229	0.00
17	Ag	1151	1108	0.00
18	Ag	1067	1027	0.00
19	Ag	1066	1026	0.00
20	Ag	1033	994	0.00
21	Ag	1013	975	0.00
22	Ag	892	858	0.00
23	Ag	502	484	0.00
24	Ag	360	346	0.00
25	Ag	221	213	0.00
26	Ag	132	127	0.00
27	Au	3095	2980	144.01
28	Au	3068	2953	214.83
29	Au	3053	2939	5.46
30	Au	3035	2922	0.03
31	Au	3024	2911	0.08
32	Au	1504	1448	16.50
33	Au	1337	1287	0.11
34	Au	1330	1280	0.99
35	Au	1294	1245	0.20
36	Au	1224	1179	0.00
37	Au	1047	1008	0.10
38	Au	930	895	0.44
39	Au	806	776	0.69
40	Au	740	712	1.28
41	Au	732	704	5.05
42	Au	247	238	0.00
43	Au	156	150	0.00
44	Au	132	127	0.00
45	Au	52	50	0.01
46	Au	32	31	0.00
47	Bg	3095	2980	0.00
48	Bg	3061	2947	0.00
49	Bg	3044	2930	0.00
50	Bg	3028	2915	0.00
51	Bg	3023	2910	0.00
52	Bg	1504	1448	0.00
53	Bg	1339	1289	0.00
54	Bg	1323	1274	0.00
55	Bg	1319	1270	0.00
56	Bg	1259	1212	0.00
57	Bg	1204	1160	0.00
58	Bg	994	957	0.00
59	Bg	864	832	0.00
60	Bg	763	734	0.00
61	Bg	732	705	0.00
62	Bg	246	237	0.00
63	Bg	167	160	0.00
64	Bg	106	102	0.00
65	Bg	81	78	0.00
66	Bu	3099	2984	93.25
67	Bu	3029	2916	100.43
68	Bu	3020	2907	258.18
69	Bu	3013	2901	13.70
70	Bu	3003	2891	4.20
71	Bu	3001	2889	0.01
72	Bu	1518	1461	13.28
73	Bu	1511	1454	2.62
74	Bu	1500	1444	1.65
75	Bu	1491	1436	0.54
76	Bu	1488	1433	0.02
77	Bu	1418	1365	4.36
78	Bu	1406	1354	1.74
79	Bu	1384	1332	1.48
80	Bu	1317	1268	1.61
81	Bu	1236	1190	2.09
82	Bu	1113	1071	4.83
83	Bu	1068	1028	0.25
84	Bu	1047	1008	0.51
85	Bu	985	948	0.00
86	Bu	903	869	3.19
87	Bu	475	457	0.02
88	Bu	399	384	0.15
89	Bu	240	231	0.01
90	Bu	50	48	0.00

Unscaled Zero Point Vibrational Energy (zpe) 66320.7 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 63846.9 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/6-31+G**

A	B	C
0.28359	0.00837	0.00825

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.767	0.000
C2	0.000	-0.767	0.000
C3	-1.406	1.383	0.000
C4	1.406	-1.383	0.000
C5	-1.406	2.918	0.000
C6	1.406	-2.918	0.000
C7	-2.811	3.535	0.000
C8	2.811	-3.535	0.000
C9	-2.801	5.068	0.000
C10	2.801	-5.068	0.000
H11	0.554	1.129	0.879
H12	0.554	1.129	-0.879
H13	-0.554	-1.129	0.879
H14	-0.554	-1.129	-0.879
H15	-1.959	1.021	-0.879
H16	-1.959	1.021	0.879
H17	1.959	-1.021	-0.879
H18	1.959	-1.021	0.879
H19	-0.852	3.281	0.879
H20	-0.852	3.281	-0.879
H21	0.852	-3.281	0.879
H22	0.852	-3.281	-0.879
H23	-3.364	3.173	-0.878
H24	-3.364	3.173	0.878
H25	3.364	-3.173	-0.878
H26	3.364	-3.173	0.878
H27	-3.817	5.476	0.000
H28	-2.285	5.461	0.884
H29	-2.285	5.461	-0.884
H30	3.817	-5.476	0.000
H31	2.285	-5.461	0.884
H32	2.285	-5.461	-0.884

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		1.5345	1.5346	2.5692	2.5691	3.9440	3.9445	5.1389	5.1322	6.4726	1.0998	1.0998	2.1622	2.1622	2.1623	2.1623	2.7948	2.7948	2.7956	2.7956	4.2289	4.2289	4.2277	4.2277	5.2548	5.2548	6.0614	5.2942	5.2942	7.3176	6.6924	6.6924
C2	1.5345		2.5692	1.5346	3.9440	2.5691	5.1389	3.9445	6.4726	5.1322	2.1622	2.1622	1.0998	1.0998	2.7948	2.7948	2.1623	2.1623	4.2289	4.2289	2.7956	2.7956	5.2548	5.2548	4.2277	4.2277	7.3176	6.6924	6.6924	6.0614	5.2942	5.2942
C3	1.5346	2.5692		3.9442	1.5345	5.1383	2.5697	6.4780	3.9399	7.7014	2.1622	2.1622	2.7948	2.7948	1.0998	1.0998	4.2282	4.2282	2.1629	2.1629	5.2556	5.2556	2.7944	2.7944	6.6542	6.6542	4.7502	4.2637	4.2637	8.6212	7.8255	7.8255
C4	2.5692	1.5346	3.9442		5.1383	1.5345	6.4780	2.5697	7.7014	3.9399	2.7948	2.7948	2.1622	2.1622	4.2282	4.2282	1.0998	1.0998	5.2556	5.2556	2.1629	2.1629	6.6542	6.6542	2.7944	2.7944	8.6212	7.8255	7.8255	4.7502	4.2637	4.2637
C5	2.5691	3.9440	1.5345	5.1383		6.4774	1.5346	7.7080	2.5631	9.0258	2.7945	2.7945	4.2280	4.2280	2.1621	2.1621	5.2548	5.2548	1.1000	1.1000	6.6551	6.6551	2.1611	2.1611	7.7857	7.7857	3.5156	2.8321	2.8321	9.8858	9.1976	9.1976
C6	3.9440	2.5691	5.1383	1.5345	6.4774		7.7080	1.5346	9.0258	2.5631	4.2280	4.2280	2.7945	2.7945	5.2548	5.2548	2.1621	2.1621	6.6551	6.6551	1.1000	1.1000	7.7857	7.7857	2.1611	2.1611	9.8858	9.1976	9.1976	3.5156	2.8321	2.8321
C7	3.9445	5.1389	2.5697	6.4780	1.5346	7.7080		9.0322	1.5332	10.2711	4.2282	4.2282	5.2555	5.2555	2.7953	2.7953	6.6547	6.6547	2.1615	2.1615	7.7871	7.7871	1.0989	1.0989	9.1593	9.1593	2.1864	2.1834	2.1834	11.1857	10.3760	10.3760
C8	5.1389	3.9445	6.4780	2.5697	7.7080	1.5346	9.0322		10.2711	1.5332	5.2555	5.2555	4.2282	4.2282	6.6547	6.6547	2.7953	2.7953	7.7871	7.7871	2.1615	2.1615	9.1593	9.1593	1.0989	1.0989	11.1857	10.3760	10.3760	2.1864	2.1834	2.1834
C9	5.1322	6.4726	3.9399	7.7014	2.5631	9.0258	1.5332	10.2711		11.5807	5.2475	5.2475	6.6503	6.6503	4.2254	4.2254	7.7789	7.7789	2.7862	2.7862	9.1550	9.1550	2.1630	2.1630	10.3289	10.3289	1.0955	1.0966	1.0966	12.4485	11.7257	11.7257
C10	6.4726	5.1322	7.7014	3.9399	9.0258	2.5631	10.2711	1.5332	11.5807		6.6503	6.6503	5.2475	5.2475	7.7789	7.7789	4.2254	4.2254	9.1550	9.1550	2.7862	2.7862	10.3289	10.3289	2.1630	2.1630	12.4485	11.7257	11.7257	1.0955	1.0966	1.0966
H11	1.0998	2.1622	2.1622	2.7948	2.7945	4.2280	4.2282	5.2555	5.2475	6.6503		1.7572	2.5154	3.0684	3.0684	2.5154	3.1128	2.5694	2.5700	3.1133	4.4200	4.7565	4.7549	4.4185	5.4308	5.1388	6.2265	5.1784	5.4703	7.4195	6.8134	7.0378
H12	1.0998	2.1622	2.1622	2.7948	2.7945	4.2280	4.2282	5.2555	5.2475	6.6503	1.7572		3.0684	2.5154	2.5154	3.0684	2.5694	3.1128	3.1133	2.5700	4.7565	4.4200	4.4185	4.7549	5.1388	5.4308	6.2265	5.4703	5.1784	7.4195	7.0378	6.8134
H13	2.1622	1.0998	2.7948	2.1622	4.2280	2.7945	5.2555	4.2282	6.6503	5.2475	2.5154	3.0684		1.7572	3.1128	2.5694	3.0684	2.5154	4.4200	4.7565	2.5700	3.1133	5.4308	5.1388	4.7549	4.4185	7.4195	6.8134	7.0378	6.2265	5.1784	5.4703
H14	2.1622	1.0998	2.7948	2.1622	4.2280	2.7945	5.2555	4.2282	6.6503	5.2475	3.0684	2.5154	1.7572		2.5694	3.1128	2.5154	3.0684	4.7565	4.4200	3.1133	2.5700	5.1388	5.4308	4.4185	4.7549	7.4195	7.0378	6.8134	6.2265	5.4703	5.1784
H15	2.1623	2.7948	1.0998	4.2282	2.1621	5.2548	2.7953	6.6547	4.2254	7.7789	3.0684	2.5154	3.1128	2.5694		1.7573	4.4193	4.7559	3.0688	2.5159	5.4315	5.1394	2.5695	3.1126	6.7772	7.0012	4.9055	4.7875	4.4510	8.7382	7.9459	7.7478
H16	2.1623	2.7948	1.0998	4.2282	2.1621	5.2548	2.7953	6.6547	4.2254	7.7789	2.5154	3.0684	2.5694	3.1128	1.7573		4.7559	4.4193	2.5159	3.0688	5.1394	5.4315	3.1126	2.5695	7.0012	6.7772	4.9055	4.4510	4.7875	8.7382	7.7478	7.9459
H17	2.7948	2.1623	4.2282	1.0998	5.2548	2.1621	6.6547	2.7953	7.7789	4.2254	3.1128	2.5694	3.0684	2.5154	4.4193	4.7559		1.7573	5.4315	5.1394	3.0688	2.5159	6.7772	7.0012	2.5695	3.1126	8.7382	7.9459	7.7478	4.9055	4.7875	4.4510
H18	2.7948	2.1623	4.2282	1.0998	5.2548	2.1621	6.6547	2.7953	7.7789	4.2254	2.5694	3.1128	2.5154	3.0684	4.7559	4.4193	1.7573		5.1394	5.4315	2.5159	3.0688	7.0012	6.7772	3.1126	2.5695	8.7382	7.7478	7.9459	4.9055	4.4510	4.7875
H19	2.7956	4.2289	2.1629	5.2556	1.1000	6.6551	2.1615	7.7871	2.7862	9.1550	2.5700	3.1133	4.4200	4.7565	3.0688	2.5159	5.4315	5.1394		1.7573	6.7790	7.0031	3.0668	2.5137	7.9065	7.7088	3.7924	2.6084	3.1484	9.9624	9.2870	9.4529
H20	2.7956	4.2289	2.1629	5.2556	1.1000	6.6551	2.1615	7.7871	2.7862	9.1550	3.1133	2.5700	4.7565	4.4200	2.5159	3.0688	5.1394	5.4315	1.7573		7.0031	6.7790	2.5137	3.0668	7.7088	7.9065	3.7924	3.1484	2.6084	9.9624	9.4529	9.2870
H21	4.2289	2.7956	5.2556	2.1629	6.6551	1.1000	7.7871	2.1615	9.1550	2.7862	4.4200	4.7565	2.5700	3.1133	5.4315	5.1394	3.0688	2.5159	6.7790	7.0031		1.7573	7.9065	7.7088	3.0668	2.5137	9.9624	9.2870	9.4529	3.7924	2.6084	3.1484
H22	4.2289	2.7956	5.2556	2.1629	6.6551	1.1000	7.7871	2.1615	9.1550	2.7862	4.7565	4.4200	3.1133	2.5700	5.1394	5.4315	2.5159	3.0688	7.0031	6.7790	1.7573		7.7088	7.9065	2.5137	3.0668	9.9624	9.4529	9.2870	3.7924	3.1484	2.6084
H23	4.2277	5.2548	2.7944	6.6542	2.1611	7.7857	1.0989	9.1593	2.1630	10.3289	4.7549	4.4185	5.4308	5.1388	2.5695	3.1126	6.7772	7.0012	3.0668	2.5137	7.9065	7.7088		1.7562	9.2485	9.4138	2.5056	3.0826	2.5291	11.2757	10.4667	10.3172
H24	4.2277	5.2548	2.7944	6.6542	2.1611	7.7857	1.0989	9.1593	2.1630	10.3289	4.4185	4.7549	5.1388	5.4308	3.1126	2.5695	7.0012	6.7772	2.5137	3.0668	7.7088	7.9065	1.7562		9.4138	9.2485	2.5056	2.5291	3.0826	11.2757	10.3172	10.4667
H25	5.2548	4.2277	6.6542	2.7944	7.7857	2.1611	9.1593	1.0989	10.3289	2.1630	5.4308	5.1388	4.7549	4.4185	6.7772	7.0012	2.5695	3.1126	7.9065	7.7088	3.0668	2.5137	9.2485	9.4138		1.7562	11.2757	10.4667	10.3172	2.5056	3.0826	2.5291
H26	5.2548	4.2277	6.6542	2.7944	7.7857	2.1611	9.1593	1.0989	10.3289	2.1630	5.1388	5.4308	4.4185	4.7549	7.0012	6.7772	3.1126	2.5695	7.7088	7.9065	2.5137	3.0668	9.4138	9.2485	1.7562		11.2757	10.3172	10.4667	2.5056	2.5291	3.0826
H27	6.0614	7.3176	4.7502	8.6212	3.5156	9.8858	2.1864	11.1857	1.0955	12.4485	6.2265	6.2265	7.4195	7.4195	4.9055	4.9055	8.7382	8.7382	3.7924	3.7924	9.9624	9.9624	2.5056	2.5056	11.2757	11.2757		1.7697	1.7697	13.3500	12.5546	12.5546
H28	5.2942	6.6924	4.2637	7.8255	2.8321	9.1976	2.1834	10.3760	1.0966	11.7257	5.1784	5.4703	6.8134	7.0378	4.7875	4.4510	7.9459	7.7478	2.6084	3.1484	9.2870	9.4529	3.0826	2.5291	10.4667	10.3172	1.7697		1.7689	12.5546	11.8384	11.9699
H29	5.2942	6.6924	4.2637	7.8255	2.8321	9.1976	2.1834	10.3760	1.0966	11.7257	5.4703	5.1784	7.0378	6.8134	4.4510	4.7875	7.7478	7.9459	3.1484	2.6084	9.4529	9.2870	2.5291	3.0826	10.3172	10.4667	1.7697	1.7689		12.5546	11.9699	11.8384
H30	7.3176	6.0614	8.6212	4.7502	9.8858	3.5156	11.1857	2.1864	12.4485	1.0955	7.4195	7.4195	6.2265	6.2265	8.7382	8.7382	4.9055	4.9055	9.9624	9.9624	3.7924	3.7924	11.2757	11.2757	2.5056	2.5056	13.3500	12.5546	12.5546		1.7697	1.7697
H31	6.6924	5.2942	7.8255	4.2637	9.1976	2.8321	10.3760	2.1834	11.7257	1.0966	6.8134	7.0378	5.1784	5.4703	7.9459	7.7478	4.7875	4.4510	9.2870	9.4529	2.6084	3.1484	10.4667	10.3172	3.0826	2.5291	12.5546	11.8384	11.9699	1.7697		1.7689
H32	6.6924	5.2942	7.8255	4.2637	9.1976	2.8321	10.3760	2.1834	11.7257	1.0966	7.0378	6.8134	5.4703	5.1784	7.7478	7.9459	4.4510	4.7875	9.4529	9.2870	3.1484	2.6084	10.3172	10.4667	2.5291	3.0826	12.5546	11.9699	11.8384	1.7697	1.7689

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.672		C1	C2	H13	109.214
C1	C2	H14	109.214		C1	C3	C5	113.666
C1	C3	H15	109.215		C1	C3	H16	109.215
C2	C1	C3	113.672		C2	C1	H11	109.214
C2	C1	H12	109.214		C2	C4	C6	113.666
C2	C4	H17	109.215		C2	C4	H18	109.215
C3	C1	H11	109.208		C3	C1	H12	109.208
C3	C5	C7	113.710		C3	C5	H19	109.261
C3	C5	H20	109.261		C4	C2	H13	109.208
C4	C2	H14	109.208		C4	C6	C8	113.710
C4	C6	H21	109.261		C4	C6	H22	109.261
C5	C3	H15	109.207		C5	C3	H16	109.207
C5	C7	C9	113.333		C5	C7	H23	109.173
C5	C7	H24	109.173		C6	C4	H17	109.207
C6	C4	H18	109.207		C6	C8	C10	113.333
C6	C8	H25	109.173		C6	C8	H26	109.173
C7	C5	H19	109.146		C7	C5	H20	109.146
C7	C9	H27	111.466		C7	C9	H28	111.164
C7	C9	H29	111.164		C8	C6	H21	109.146
C8	C6	H22	109.146		C8	C10	H30	111.466
C8	C10	H31	111.164		C8	C10	H32	111.164
C9	C7	H23	109.415		C9	C7	H24	109.415
C10	C8	H25	109.415		C10	C8	H26	109.415
H11	C1	H12	106.044		H13	C2	H14	106.044
H15	C3	H16	106.050		H17	C4	H18	106.050
H19	C5	H20	106.033		H21	C6	H22	106.033
H23	C7	H24	106.075		H25	C8	H26	106.075
H27	C9	H28	107.668		H27	C9	H29	107.668
H28	C9	H29	107.524		H30	C10	H31	107.668
H30	C10	H32	107.668		H31	C10	H32	107.524

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.126
2	C	-0.126
3	C	-0.219
4	C	-0.219
5	C	-0.330
6	C	-0.330
7	C	-0.133
8	C	-0.133
9	C	-0.701
10	C	-0.701
11	H	0.135
12	H	0.135
13	H	0.135
14	H	0.135
15	H	0.134
16	H	0.134
17	H	0.134
18	H	0.134
19	H	0.134
20	H	0.134
21	H	0.134
22	H	0.134
23	H	0.136
24	H	0.136
25	H	0.136
26	H	0.136
27	H	0.143
28	H	0.144
29	H	0.144
30	H	0.143
31	H	0.144
32	H	0.144

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 -70.308 0.035 0.000 y 0.035 -71.979 0.000 z 0.000 0.000 -68.140

Traceless   x y z x -0.249 0.035 0.000 y 0.035 -2.755 0.000 z 0.000 0.000 3.004

Polar 3z2-r2 6.007 x2-y2 1.671 xy 0.035 xz 0.000 yz 0.000

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

	x	y	z
x	18.050	-2.778	0.000
y	-2.778	21.147	0.000
z	0.000	0.000	15.071

<r²> (average value of r²) Ų

<r2>	1272.573
(<r2>)1/2	35.673