All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at B2PLYP/6-311G*

	hartrees
Energy at 0K	-393.897918
Energy at 298.15K	-393.921682
HF Energy	-393.436155
Nuclear repulsion energy	517.507015

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 B2PLYP/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	3122	3122	0.00
2	Ag	3051	3051	0.00
3	Ag	3044	3044	0.00
4	Ag	3033	3033	0.00
5	Ag	3029	3029	0.00
6	Ag	3026	3026	0.00
7	Ag	1544	1544	0.00
8	Ag	1533	1533	0.00
9	Ag	1521	1521	0.00
10	Ag	1517	1517	0.00
11	Ag	1513	1513	0.00
12	Ag	1442	1442	0.00
13	Ag	1427	1427	0.00
14	Ag	1421	1421	0.00
15	Ag	1371	1371	0.00
16	Ag	1294	1294	0.00
17	Ag	1169	1169	0.00
18	Ag	1088	1088	0.00
19	Ag	1085	1085	0.00
20	Ag	1050	1050	0.00
21	Ag	1031	1031	0.00
22	Ag	906	906	0.00
23	Ag	508	508	0.00
24	Ag	364	364	0.00
25	Ag	224	224	0.00
26	Ag	135	135	0.00
27	Au	3120	3120	166.07
28	Au	3095	3095	206.86
29	Au	3080	3080	4.78
30	Au	3061	3061	0.09
31	Au	3050	3050	0.11
32	Au	1535	1535	17.31
33	Au	1367	1367	0.05
34	Au	1358	1358	0.95
35	Au	1319	1319	0.18
36	Au	1247	1247	0.01
37	Au	1070	1070	0.09
38	Au	945	945	0.46
39	Au	815	815	0.70
40	Au	743	743	1.48
41	Au	730	730	6.49
42	Au	251	251	0.00
43	Au	152	152	0.00
44	Au	130	130	0.00
45	Au	52	52	0.01
46	Au	32	32	0.00
47	Bg	3120	3120	0.00
48	Bg	3088	3088	0.00
49	Bg	3070	3070	0.00
50	Bg	3054	3054	0.00
51	Bg	3049	3049	0.00
52	Bg	1535	1535	0.00
53	Bg	1368	1368	0.00
54	Bg	1352	1352	0.00
55	Bg	1346	1346	0.00
56	Bg	1283	1283	0.00
57	Bg	1224	1224	0.00
58	Bg	1013	1013	0.00
59	Bg	877	877	0.00
60	Bg	769	769	0.00
61	Bg	733	733	0.00
62	Bg	250	250	0.00
63	Bg	163	163	0.00
64	Bg	104	104	0.00
65	Bg	80	80	0.00
66	Bu	3122	3122	99.05
67	Bu	3051	3051	100.47
68	Bu	3046	3046	233.48
69	Bu	3039	3039	16.96
70	Bu	3028	3028	4.07
71	Bu	3026	3026	0.02
72	Bu	1546	1546	19.34
73	Bu	1539	1539	1.61
74	Bu	1527	1527	1.17
75	Bu	1517	1517	0.30
76	Bu	1513	1513	0.00
77	Bu	1442	1442	6.79
78	Bu	1428	1428	1.43
79	Bu	1402	1402	0.90
80	Bu	1333	1333	0.73
81	Bu	1253	1253	0.24
82	Bu	1130	1130	7.16
83	Bu	1089	1089	0.26
84	Bu	1066	1066	0.51
85	Bu	1002	1002	0.01
86	Bu	916	916	3.58
87	Bu	480	480	0.02
88	Bu	403	403	0.13
89	Bu	244	244	0.00
90	Bu	54	54	0.00

Unscaled Zero Point Vibrational Energy (zpe) 67133.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 67133.2 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 B2PLYP/6-311G*

A	B	C
0.28435	0.00844	0.00832

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

Geometric Data calculated at B2PLYP/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.765	0.000
C2	-0.001	-0.765	0.000
C3	-1.402	1.375	0.000
C4	1.402	-1.375	0.000
C5	-1.402	2.905	0.000
C6	1.402	-2.905	0.000
C7	-2.806	3.514	0.000
C8	2.806	-3.514	0.000
C9	-2.795	5.043	0.000
C10	2.795	-5.043	0.000
H11	0.553	1.126	0.876
H12	0.553	1.126	-0.876
H13	-0.553	-1.126	0.876
H14	-0.553	-1.126	-0.876
H15	-1.954	1.013	-0.876
H16	-1.954	1.013	0.876
H17	1.954	-1.013	-0.876
H18	1.954	-1.013	0.876
H19	-0.851	3.267	0.876
H20	-0.851	3.267	-0.876
H21	0.851	-3.267	0.876
H22	0.851	-3.267	-0.876
H23	-3.356	3.152	-0.876
H24	-3.356	3.152	0.876
H25	3.356	-3.152	-0.876
H26	3.356	-3.152	0.876
H27	-3.808	5.452	0.000
H28	-2.280	5.434	0.882
H29	-2.280	5.434	-0.882
H30	3.808	-5.452	0.000
H31	2.280	-5.434	0.882
H32	2.280	-5.434	-0.882

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		1.5303	1.5303	2.5578	2.5589	3.9283	3.9291	5.1166	5.1109	6.4454	1.0967	1.0967	2.1571	2.1571	2.1569	2.1569	2.7826	2.7826	2.7849	2.7849	4.2132	4.2132	4.2114	4.2114	5.2314	5.2314	6.0396	5.2703	5.2703	7.2901	6.6630	6.6630
C2	1.5303		2.5578	1.5303	3.9283	2.5589	5.1166	3.9291	6.4454	5.1109	2.1571	2.1571	1.0967	1.0967	2.7826	2.7826	2.1569	2.1569	4.2132	4.2132	2.7849	2.7849	5.2314	5.2314	4.2114	4.2114	7.2901	6.6630	6.6630	6.0396	5.2703	5.2703
C3	1.5303	2.5578		3.9276	1.5301	5.1167	2.5589	6.4507	3.9240	7.6687	2.1571	2.1571	2.7829	2.7829	1.0968	1.0968	4.2112	4.2112	2.1573	2.1573	5.2340	5.2340	2.7826	2.7826	6.6259	6.6259	4.7341	4.2453	4.2453	8.5879	7.7904	7.7904
C4	2.5578	1.5303	3.9276		5.1167	1.5301	6.4507	2.5589	7.6687	3.9240	2.7829	2.7829	2.1571	2.1571	4.2112	4.2112	1.0968	1.0968	5.2340	5.2340	2.1573	2.1573	6.6259	6.6259	2.7826	2.7826	8.5879	7.7904	7.7904	4.7341	4.2453	4.2453
C5	2.5589	3.9283	1.5301	5.1167		6.4511	1.5302	7.6755	2.5520	8.9883	2.7846	2.7846	4.2118	4.2118	2.1566	2.1566	5.2327	5.2327	1.0969	1.0969	6.6288	6.6288	2.1552	2.1552	7.7522	7.7522	3.5037	2.8183	2.8183	9.8480	9.1578	9.1578
C6	3.9283	2.5589	5.1167	1.5301	6.4511		7.6755	1.5302	8.9883	2.5520	4.2118	4.2118	2.7846	2.7846	5.2327	5.2327	2.1566	2.1566	6.6288	6.6288	1.0969	1.0969	7.7522	7.7522	2.1552	2.1552	9.8480	9.1578	9.1578	3.5037	2.8183	2.8183
C7	3.9291	5.1166	2.5589	6.4507	1.5302	7.6755		8.9941	1.5290	10.2275	4.2133	4.2133	5.2325	5.2325	2.7839	2.7839	6.6272	6.6272	2.1563	2.1563	7.7545	7.7545	1.0957	1.0957	9.1202	9.1202	2.1815	2.1766	2.1766	11.1418	10.3300	10.3300
C8	5.1166	3.9291	6.4507	2.5589	7.6755	1.5302	8.9941		10.2275	1.5290	5.2325	5.2325	4.2133	4.2133	6.6272	6.6272	2.7839	2.7839	7.7545	7.7545	2.1563	2.1563	9.1202	9.1202	1.0957	1.0957	11.1418	10.3300	10.3300	2.1815	2.1766	2.1766
C9	5.1109	6.4454	3.9240	7.6687	2.5520	8.9883	1.5290	10.2275		11.5320	5.2268	5.2268	6.6226	6.6226	4.2093	4.2093	7.7459	7.7459	2.7749	2.7749	9.1175	9.1175	2.1582	2.1582	10.2844	10.2844	1.0924	1.0931	1.0931	12.3996	11.6747	11.6747
C10	6.4454	5.1109	7.6687	3.9240	8.9883	2.5520	10.2275	1.5290	11.5320		6.6226	6.6226	5.2268	5.2268	7.7459	7.7459	4.2093	4.2093	9.1175	9.1175	2.7749	2.7749	10.2844	10.2844	2.1582	2.1582	12.3996	11.6747	11.6747	1.0924	1.0931	1.0931
H11	1.0967	2.1571	2.1571	2.7829	2.7846	4.2118	4.2133	5.2325	5.2268	6.6226		1.7526	2.5097	3.0610	3.0609	2.5096	3.1001	2.5573	2.5604	3.1027	4.4039	4.7398	4.7386	4.4028	5.4067	5.1150	6.2046	5.1554	5.4469	7.3918	6.7835	7.0076
H12	1.0967	2.1571	2.1571	2.7829	2.7846	4.2118	4.2133	5.2325	5.2268	6.6226	1.7526		3.0610	2.5097	2.5096	3.0609	2.5573	3.1001	3.1027	2.5604	4.7398	4.4039	4.4028	4.7386	5.1150	5.4067	6.2046	5.4469	5.1554	7.3918	7.0076	6.7835
H13	2.1571	1.0967	2.7829	2.1571	4.2118	2.7846	5.2325	4.2133	6.6226	5.2268	2.5097	3.0610		1.7526	3.1001	2.5573	3.0609	2.5096	4.4039	4.7398	2.5604	3.1027	5.4067	5.1150	4.7386	4.4028	7.3918	6.7835	7.0076	6.2046	5.1554	5.4469
H14	2.1571	1.0967	2.7829	2.1571	4.2118	2.7846	5.2325	4.2133	6.6226	5.2268	3.0610	2.5097	1.7526		2.5573	3.1001	2.5096	3.0609	4.7398	4.4039	3.1027	2.5604	5.1150	5.4067	4.4028	4.7386	7.3918	7.0076	6.7835	6.2046	5.4469	5.1554
H15	2.1569	2.7826	1.0968	4.2112	2.1566	5.2327	2.7839	6.6272	4.2093	7.7459	3.0609	2.5096	3.1001	2.5573		1.7525	4.4019	4.7379	3.0610	2.5097	5.4094	5.1176	2.5578	3.1002	6.7487	6.9724	4.8899	4.7685	4.4326	8.7043	7.9105	7.7127
H16	2.1569	2.7826	1.0968	4.2112	2.1566	5.2327	2.7839	6.6272	4.2093	7.7459	2.5096	3.0609	2.5573	3.1001	1.7525		4.7379	4.4019	2.5097	3.0610	5.1176	5.4094	3.1002	2.5578	6.9724	6.7487	4.8899	4.4326	4.7685	8.7043	7.7127	7.9105
H17	2.7826	2.1569	4.2112	1.0968	5.2327	2.1566	6.6272	2.7839	7.7459	4.2093	3.1001	2.5573	3.0609	2.5096	4.4019	4.7379		1.7525	5.4094	5.1176	3.0610	2.5097	6.7487	6.9724	2.5578	3.1002	8.7043	7.9105	7.7127	4.8899	4.7685	4.4326
H18	2.7826	2.1569	4.2112	1.0968	5.2327	2.1566	6.6272	2.7839	7.7459	4.2093	2.5573	3.1001	2.5096	3.0609	4.7379	4.4019	1.7525		5.1176	5.4094	2.5097	3.0610	6.9724	6.7487	3.1002	2.5578	8.7043	7.7127	7.9105	4.8899	4.4326	4.7685
H19	2.7849	4.2132	2.1573	5.2340	1.0969	6.6288	2.1563	7.7545	2.7749	9.1175	2.5604	3.1027	4.4039	4.7398	3.0610	2.5097	5.4094	5.1176		1.7525	6.7528	6.9765	3.0589	2.5075	7.8728	7.6754	3.7793	2.5951	3.1345	9.9249	9.2472	9.4129
H20	2.7849	4.2132	2.1573	5.2340	1.0969	6.6288	2.1563	7.7545	2.7749	9.1175	3.1027	2.5604	4.7398	4.4039	2.5097	3.0610	5.1176	5.4094	1.7525		6.9765	6.7528	2.5075	3.0589	7.6754	7.8728	3.7793	3.1345	2.5951	9.9249	9.4129	9.2472
H21	4.2132	2.7849	5.2340	2.1573	6.6288	1.0969	7.7545	2.1563	9.1175	2.7749	4.4039	4.7398	2.5604	3.1027	5.4094	5.1176	3.0610	2.5097	6.7528	6.9765		1.7525	7.8728	7.6754	3.0589	2.5075	9.9249	9.2472	9.4129	3.7793	2.5951	3.1345
H22	4.2132	2.7849	5.2340	2.1573	6.6288	1.0969	7.7545	2.1563	9.1175	2.7749	4.7398	4.4039	3.1027	2.5604	5.1176	5.4094	2.5097	3.0610	6.9765	6.7528	1.7525		7.6754	7.8728	2.5075	3.0589	9.9249	9.4129	9.2472	3.7793	3.1345	2.5951
H23	4.2114	5.2314	2.7826	6.6259	2.1552	7.7522	1.0957	9.1202	2.1582	10.2844	4.7386	4.4028	5.4067	5.1150	2.5578	3.1002	6.7487	6.9724	3.0589	2.5075	7.8728	7.6754		1.7513	9.2086	9.3736	2.5021	3.0742	2.5224	11.2305	10.4197	10.2704
H24	4.2114	5.2314	2.7826	6.6259	2.1552	7.7522	1.0957	9.1202	2.1582	10.2844	4.4028	4.7386	5.1150	5.4067	3.1002	2.5578	6.9724	6.7487	2.5075	3.0589	7.6754	7.8728	1.7513		9.3736	9.2086	2.5021	2.5224	3.0742	11.2305	10.2704	10.4197
H25	5.2314	4.2114	6.6259	2.7826	7.7522	2.1552	9.1202	1.0957	10.2844	2.1582	5.4067	5.1150	4.7386	4.4028	6.7487	6.9724	2.5578	3.1002	7.8728	7.6754	3.0589	2.5075	9.2086	9.3736		1.7513	11.2305	10.4197	10.2704	2.5021	3.0742	2.5224
H26	5.2314	4.2114	6.6259	2.7826	7.7522	2.1552	9.1202	1.0957	10.2844	2.1582	5.1150	5.4067	4.4028	4.7386	6.9724	6.7487	3.1002	2.5578	7.6754	7.8728	2.5075	3.0589	9.3736	9.2086	1.7513		11.2305	10.2704	10.4197	2.5021	2.5224	3.0742
H27	6.0396	7.2901	4.7341	8.5879	3.5037	9.8480	2.1815	11.1418	1.0924	12.3996	6.2046	6.2046	7.3918	7.3918	4.8899	4.8899	8.7043	8.7043	3.7793	3.7793	9.9249	9.9249	2.5021	2.5021	11.2305	11.2305		1.7642	1.7642	13.3005	12.5036	12.5036
H28	5.2703	6.6630	4.2453	7.7904	2.8183	9.1578	2.1766	10.3300	1.0931	11.6747	5.1554	5.4469	6.7835	7.0076	4.7685	4.4326	7.9105	7.7127	2.5951	3.1345	9.2472	9.4129	3.0742	2.5224	10.4197	10.2704	1.7642		1.7635	12.5036	11.7852	11.9164
H29	5.2703	6.6630	4.2453	7.7904	2.8183	9.1578	2.1766	10.3300	1.0931	11.6747	5.4469	5.1554	7.0076	6.7835	4.4326	4.7685	7.7127	7.9105	3.1345	2.5951	9.4129	9.2472	2.5224	3.0742	10.2704	10.4197	1.7642	1.7635		12.5036	11.9164	11.7852
H30	7.2901	6.0396	8.5879	4.7341	9.8480	3.5037	11.1418	2.1815	12.3996	1.0924	7.3918	7.3918	6.2046	6.2046	8.7043	8.7043	4.8899	4.8899	9.9249	9.9249	3.7793	3.7793	11.2305	11.2305	2.5021	2.5021	13.3005	12.5036	12.5036		1.7642	1.7642
H31	6.6630	5.2703	7.7904	4.2453	9.1578	2.8183	10.3300	2.1766	11.6747	1.0931	6.7835	7.0076	5.1554	5.4469	7.9105	7.7127	4.7685	4.4326	9.2472	9.4129	2.5951	3.1345	10.4197	10.2704	3.0742	2.5224	12.5036	11.7852	11.9164	1.7642		1.7635
H32	6.6630	5.2703	7.7904	4.2453	9.1578	2.8183	10.3300	2.1766	11.6747	1.0931	7.0076	6.7835	5.4469	5.1554	7.7127	7.9105	4.4326	4.7685	9.4129	9.2472	3.1345	2.5951	10.2704	10.4197	2.5224	3.0742	12.5036	11.9164	11.7852	1.7642	1.7635

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.379		C1	C2	H13	109.281
C1	C2	H14	109.281		C1	C3	C5	113.472
C1	C3	H15	109.265		C1	C3	H16	109.265
C2	C1	C3	113.379		C2	C1	H11	109.281
C2	C1	H12	109.281		C2	C4	C6	113.472
C2	C4	H17	109.265		C2	C4	H18	109.265
C3	C1	H11	109.285		C3	C1	H12	109.285
C3	C5	C7	113.475		C3	C5	H19	109.305
C3	C5	H20	109.305		C4	C2	H13	109.285
C4	C2	H14	109.285		C4	C6	C8	113.475
C4	C6	H21	109.305		C4	C6	H22	109.305
C5	C3	H15	109.258		C5	C3	H16	109.258
C5	C7	C9	113.067		C5	C7	H23	109.202
C5	C7	H24	109.202		C6	C4	H17	109.258
C6	C4	H18	109.258		C6	C8	C10	113.067
C6	C8	H25	109.202		C6	C8	H26	109.202
C7	C5	H19	109.223		C7	C5	H20	109.223
C7	C9	H27	111.567		C7	C9	H28	111.124
C7	C9	H29	111.124		C8	C6	H21	109.223
C8	C6	H22	109.223		C8	C10	H30	111.567
C8	C10	H31	111.124		C8	C10	H32	111.124
C9	C7	H23	109.514		C9	C7	H24	109.514
C10	C8	H25	109.514		C10	C8	H26	109.514
H11	C1	H12	106.070		H13	C2	H14	106.070
H15	C3	H16	106.055		H17	C4	H18	106.055
H19	C5	H20	106.043		H21	C6	H22	106.043
H23	C7	H24	106.104		H25	C8	H26	106.104
H27	C9	H28	107.649		H27	C9	H29	107.649
H28	C9	H29	107.537		H30	C10	H31	107.649
H30	C10	H32	107.649		H31	C10	H32	107.537

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.403
2	C	-0.403
3	C	-0.404
4	C	-0.404
5	C	-0.401
6	C	-0.401
7	C	-0.404
8	C	-0.404
9	C	-0.625
10	C	-0.625
11	H	0.202
12	H	0.202
13	H	0.202
14	H	0.202
15	H	0.202
16	H	0.202
17	H	0.202
18	H	0.202
19	H	0.200
20	H	0.200
21	H	0.200
22	H	0.200
23	H	0.202
24	H	0.202
25	H	0.202
26	H	0.202
27	H	0.211
28	H	0.206
29	H	0.206
30	H	0.211
31	H	0.206
32	H	0.206

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 -70.427 0.218 0.000 y 0.218 -72.319 0.000 z 0.000 0.000 -68.097

Traceless   x y z x -0.219 0.218 0.000 y 0.218 -3.057 0.000 z 0.000 0.000 3.276

Polar 3z2-r2 6.552 x2-y2 1.892 xy 0.218 xz 0.000 yz 0.000

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

	x	y	z
x	17.075	-2.781	0.000
y	-2.781	20.030	0.000
z	0.000	0.000	14.592

<r²> (average value of r²) Ų

<r2>	1262.496
(<r2>)1/2	35.532