All results from a given calculation for C₁₀H₂₂ (Decane)

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-393.010232
Energy at 298.15K	-393.034060
HF Energy	-391.533079
Nuclear repulsion energy	516.927339

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 MP2=FULL/cc-pVDZ

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	3182	3025	0.00
2	Ag	3082	2929	0.00
3	Ag	3077	2924	0.00
4	Ag	3064	2912	0.00
5	Ag	3061	2909	0.00
6	Ag	3059	2908	0.00
7	Ag	1508	1433	0.00
8	Ag	1498	1423	0.00
9	Ag	1486	1413	0.00
10	Ag	1482	1408	0.00
11	Ag	1478	1405	0.00
12	Ag	1418	1348	0.00
13	Ag	1416	1346	0.00
14	Ag	1403	1333	0.00
15	Ag	1345	1278	0.00
16	Ag	1264	1201	0.00
17	Ag	1171	1113	0.00
18	Ag	1111	1055	0.00
19	Ag	1109	1054	0.00
20	Ag	1060	1008	0.00
21	Ag	1053	1000	0.00
22	Ag	913	868	0.00
23	Ag	505	480	0.00
24	Ag	359	341	0.00
25	Ag	227	216	0.00
26	Ag	131	124	0.00
27	Au	3179	3022	81.80
28	Au	3142	2986	178.78
29	Au	3133	2977	0.40
30	Au	3116	2961	0.48
31	Au	3104	2950	0.23
32	Au	1499	1425	13.14
33	Au	1339	1272	0.18
34	Au	1331	1265	0.74
35	Au	1296	1231	0.10
36	Au	1226	1165	0.02
37	Au	1043	992	0.12
38	Au	928	882	0.47
39	Au	805	765	0.66
40	Au	745	708	1.92
41	Au	741	704	4.24
42	Au	263	250	0.00
43	Au	157	150	0.00
44	Au	136	129	0.00
45	Au	52	50	0.00
46	Au	33	31	0.00
47	Bg	3179	3021	0.00
48	Bg	3138	2983	0.00
49	Bg	3124	2969	0.00
50	Bg	3109	2954	0.00
51	Bg	3102	2948	0.00
52	Bg	1499	1425	0.00
53	Bg	1340	1274	0.00
54	Bg	1324	1258	0.00
55	Bg	1321	1255	0.00
56	Bg	1260	1198	0.00
57	Bg	1207	1147	0.00
58	Bg	992	942	0.00
59	Bg	863	820	0.00
60	Bg	764	726	0.00
61	Bg	740	703	0.00
62	Bg	262	249	0.00
63	Bg	172	163	0.00
64	Bg	107	102	0.00
65	Bg	83	79	0.00
66	Bu	3182	3025	60.81
67	Bu	3082	2929	50.12
68	Bu	3077	2925	138.30
69	Bu	3069	2917	88.62
70	Bu	3061	2909	5.51
71	Bu	3060	2908	0.27
72	Bu	1508	1433	11.02
73	Bu	1503	1429	0.85
74	Bu	1492	1418	0.45
75	Bu	1482	1409	0.32
76	Bu	1478	1405	0.00
77	Bu	1417	1347	2.45
78	Bu	1413	1343	1.38
79	Bu	1379	1311	1.47
80	Bu	1305	1240	2.13
81	Bu	1223	1163	4.97
82	Bu	1125	1069	2.14
83	Bu	1110	1055	0.23
84	Bu	1090	1036	0.37
85	Bu	1026	975	0.01
86	Bu	920	874	3.24
87	Bu	475	451	0.03
88	Bu	405	385	0.13
89	Bu	239	227	0.01
90	Bu	50	47	0.00

Unscaled Zero Point Vibrational Energy (zpe) 67242.5 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 63907.2 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 MP2=FULL/cc-pVDZ

A	B	C
0.28125	0.00845	0.00834

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

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	-1.405	1.371	0.000
C4	1.405	-1.371	0.000
C5	-1.405	2.900	0.000
C6	1.405	-2.900	0.000
C7	-2.809	3.507	0.000
C8	2.809	-3.507	0.000
C9	-2.793	5.037	0.000
C10	2.793	-5.037	0.000
H11	0.555	1.130	0.885
H12	0.555	1.130	-0.885
H13	-0.555	-1.130	0.885
H14	-0.555	-1.130	-0.885
H15	-1.959	1.006	-0.885
H16	-1.959	1.006	0.885
H17	1.959	-1.006	-0.885
H18	1.959	-1.006	0.885
H19	-0.850	3.265	0.885
H20	-0.850	3.265	-0.885
H21	0.850	-3.265	0.885
H22	0.850	-3.265	-0.885
H23	-3.361	3.141	-0.884
H24	-3.361	3.141	0.884
H25	3.361	-3.141	-0.884
H26	3.361	-3.141	0.884
H27	-3.813	5.453	0.000
H28	-2.270	5.424	0.890
H29	-2.270	5.424	-0.890
H30	3.813	-5.453	0.000
H31	2.270	-5.424	0.890
H32	2.270	-5.424	-0.890

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		1.5297	1.5297	2.5562	2.5559	3.9251	3.9256	5.1129	5.1039	6.4389	1.1064	1.1064	2.1633	2.1633	2.1633	2.1633	2.7851	2.7851	2.7851	2.7851	4.2127	4.2127	4.2103	4.2103	5.2285	5.2285	6.0432	5.2584	5.2584	7.2942	6.6517	6.6517
C2	1.5297		2.5562	1.5297	3.9251	2.5559	5.1129	3.9256	6.4389	5.1039	2.1633	2.1633	1.1064	1.1064	2.7851	2.7851	2.1633	2.1633	4.2127	4.2127	2.7851	2.7851	5.2285	5.2285	4.2103	4.2103	7.2942	6.6517	6.6517	6.0432	5.2584	5.2584
C3	1.5297	2.5562		3.9253	1.5295	5.1121	2.5567	6.4459	3.9200	7.6600	2.1635	2.1635	2.7852	2.7852	1.1064	1.1064	4.2127	4.2127	2.1635	2.1635	5.2304	5.2304	2.7829	2.7829	6.6222	6.6222	4.7400	4.2390	4.2390	8.5902	7.7757	7.7757
C4	2.5562	1.5297	3.9253		5.1121	1.5295	6.4459	2.5567	7.6600	3.9200	2.7852	2.7852	2.1635	2.1635	4.2127	4.2127	1.1064	1.1064	5.2304	5.2304	2.1635	2.1635	6.6222	6.6222	2.7829	2.7829	8.5902	7.7757	7.7757	4.7400	4.2390	4.2390
C5	2.5559	3.9251	1.5295	5.1121		6.4450	1.5297	7.6688	2.5480	8.9786	2.7852	2.7852	4.2125	4.2125	2.1634	2.1634	5.2302	5.2302	1.1066	1.1066	6.6241	6.6241	2.1607	2.1607	7.7455	7.7455	3.5097	2.8124	2.8124	9.8491	9.1425	9.1425
C6	3.9251	2.5559	5.1121	1.5295	6.4450		7.6688	1.5297	8.9786	2.5480	4.2125	4.2125	2.7852	2.7852	5.2302	5.2302	2.1634	2.1634	6.6241	6.6241	1.1066	1.1066	7.7455	7.7455	2.1607	2.1607	9.8491	9.1425	9.1425	3.5097	2.8124	2.8124
C7	3.9256	5.1129	2.5567	6.4459	1.5297	7.6688		8.9869	1.5291	10.2167	4.2130	4.2130	5.2313	5.2313	2.7864	2.7864	6.6246	6.6246	2.1633	2.1633	7.7483	7.7483	1.1053	1.1053	9.1134	9.1134	2.1897	2.1805	2.1805	11.1419	10.3128	10.3128
C8	5.1129	3.9256	6.4459	2.5567	7.6688	1.5297	8.9869		10.2167	1.5291	5.2313	5.2313	4.2130	4.2130	6.6246	6.6246	2.7864	2.7864	7.7483	7.7483	2.1633	2.1633	9.1134	9.1134	1.1053	1.1053	11.1419	10.3128	10.3128	2.1897	2.1805	2.1805
C9	5.1039	6.4389	3.9200	7.6600	2.5480	8.9786	1.5291	10.2167		11.5185	5.2207	5.2207	6.6194	6.6194	4.2103	4.2103	7.7381	7.7381	2.7746	2.7746	9.1090	9.1090	2.1674	2.1674	10.2730	10.2730	1.1016	1.1026	1.1026	12.3968	11.6554	11.6554
C10	6.4389	5.1039	7.6600	3.9200	8.9786	2.5480	10.2167	1.5291	11.5185		6.6194	6.6194	5.2207	5.2207	7.7381	7.7381	4.2103	4.2103	9.1090	9.1090	2.7746	2.7746	10.2730	10.2730	2.1674	2.1674	12.3968	11.6554	11.6554	1.1016	1.1026	1.1026
H11	1.1064	2.1633	2.1635	2.7852	2.7852	4.2125	4.2130	5.2313	5.2207	6.6194		1.7700	2.5170	3.0770	3.0771	2.5171	3.1089	2.5558	2.5560	3.1090	4.4048	4.7471	4.7446	4.4025	5.4079	5.1104	6.2092	5.1400	5.4378	7.3983	6.7743	7.0030
H12	1.1064	2.1633	2.1635	2.7852	2.7852	4.2125	4.2130	5.2313	5.2207	6.6194	1.7700		3.0770	2.5170	2.5171	3.0771	2.5558	3.1089	3.1090	2.5560	4.7471	4.4048	4.4025	4.7446	5.1104	5.4079	6.2092	5.4378	5.1400	7.3983	7.0030	6.7743
H13	2.1633	1.1064	2.7852	2.1635	4.2125	2.7852	5.2313	4.2130	6.6194	5.2207	2.5170	3.0770		1.7700	3.1089	2.5558	3.0771	2.5171	4.4048	4.7471	2.5560	3.1090	5.4079	5.1104	4.7446	4.4025	7.3983	6.7743	7.0030	6.2092	5.1400	5.4378
H14	2.1633	1.1064	2.7852	2.1635	4.2125	2.7852	5.2313	4.2130	6.6194	5.2207	3.0770	2.5170	1.7700		2.5558	3.1089	2.5171	3.0771	4.7471	4.4048	3.1090	2.5560	5.1104	5.4079	4.4025	4.7446	7.3983	7.0030	6.7743	6.2092	5.4378	5.1400
H15	2.1633	2.7851	1.1064	4.2127	2.1634	5.2302	2.7864	6.6246	4.2103	7.7381	3.0771	2.5171	3.1089	2.5558		1.7700	4.4046	4.7470	3.0774	2.5174	5.4096	5.1118	2.5545	3.1073	6.7457	6.9739	4.8991	4.7716	4.4292	8.7075	7.8979	7.6958
H16	2.1633	2.7851	1.1064	4.2127	2.1634	5.2302	2.7864	6.6246	4.2103	7.7381	2.5171	3.0771	2.5558	3.1089	1.7700		4.7470	4.4046	2.5174	3.0774	5.1118	5.4096	3.1073	2.5545	6.9739	6.7457	4.8991	4.4292	4.7716	8.7075	7.6958	7.8979
H17	2.7851	2.1633	4.2127	1.1064	5.2302	2.1634	6.6246	2.7864	7.7381	4.2103	3.1089	2.5558	3.0771	2.5171	4.4046	4.7470		1.7700	5.4096	5.1118	3.0774	2.5174	6.7457	6.9739	2.5545	3.1073	8.7075	7.8979	7.6958	4.8991	4.7716	4.4292
H18	2.7851	2.1633	4.2127	1.1064	5.2302	2.1634	6.6246	2.7864	7.7381	4.2103	2.5558	3.1089	2.5171	3.0771	4.7470	4.4046	1.7700		5.1118	5.4096	2.5174	3.0774	6.9739	6.7457	3.1073	2.5545	8.7075	7.6958	7.8979	4.8991	4.4292	4.7716
H19	2.7851	4.2127	2.1635	5.2304	1.1066	6.6241	2.1633	7.7483	2.7746	9.1090	2.5560	3.1090	4.4048	4.7471	3.0774	2.5174	5.4096	5.1118		1.7699	6.7480	6.9763	3.0748	2.5149	7.8678	7.6663	3.7884	2.5840	3.1348	9.9266	9.2322	9.4013
H20	2.7851	4.2127	2.1635	5.2304	1.1066	6.6241	2.1633	7.7483	2.7746	9.1090	3.1090	2.5560	4.7471	4.4048	2.5174	3.0774	5.1118	5.4096	1.7699		6.9763	6.7480	2.5149	3.0748	7.6663	7.8678	3.7884	3.1348	2.5840	9.9266	9.4013	9.2322
H21	4.2127	2.7851	5.2304	2.1635	6.6241	1.1066	7.7483	2.1633	9.1090	2.7746	4.4048	4.7471	2.5560	3.1090	5.4096	5.1118	3.0774	2.5174	6.7480	6.9763		1.7699	7.8678	7.6663	3.0748	2.5149	9.9266	9.2322	9.4013	3.7884	2.5840	3.1348
H22	4.2127	2.7851	5.2304	2.1635	6.6241	1.1066	7.7483	2.1633	9.1090	2.7746	4.7471	4.4048	3.1090	2.5560	5.1118	5.4096	2.5174	3.0774	6.9763	6.7480	1.7699		7.6663	7.8678	2.5149	3.0748	9.9266	9.4013	9.2322	3.7884	3.1348	2.5840
H23	4.2103	5.2285	2.7829	6.6222	2.1607	7.7455	1.1053	9.1134	2.1674	10.2730	4.7446	4.4025	5.4079	5.1104	2.5545	3.1073	6.7457	6.9739	3.0748	2.5149	7.8678	7.6663		1.7683	9.2011	9.3695	2.5165	3.0904	2.5305	11.2301	10.4027	10.2504
H24	4.2103	5.2285	2.7829	6.6222	2.1607	7.7455	1.1053	9.1134	2.1674	10.2730	4.4025	4.7446	5.1104	5.4079	3.1073	2.5545	6.9739	6.7457	2.5149	3.0748	7.6663	7.8678	1.7683		9.3695	9.2011	2.5165	2.5305	3.0904	11.2301	10.2504	10.4027
H25	5.2285	4.2103	6.6222	2.7829	7.7455	2.1607	9.1134	1.1053	10.2730	2.1674	5.4079	5.1104	4.7446	4.4025	6.7457	6.9739	2.5545	3.1073	7.8678	7.6663	3.0748	2.5149	9.2011	9.3695		1.7683	11.2301	10.4027	10.2504	2.5165	3.0904	2.5305
H26	5.2285	4.2103	6.6222	2.7829	7.7455	2.1607	9.1134	1.1053	10.2730	2.1674	5.1104	5.4079	4.4025	4.7446	6.9739	6.7457	3.1073	2.5545	7.6663	7.8678	2.5149	3.0748	9.3695	9.2011	1.7683		11.2301	10.2504	10.4027	2.5165	2.5305	3.0904
H27	6.0432	7.2942	4.7400	8.5902	3.5097	9.8491	2.1897	11.1419	1.1016	12.3968	6.2092	6.2092	7.3983	7.3983	4.8991	4.8991	8.7075	8.7075	3.7884	3.7884	9.9266	9.9266	2.5165	2.5165	11.2301	11.2301		1.7814	1.7814	13.3083	12.4943	12.4943
H28	5.2584	6.6517	4.2390	7.7757	2.8124	9.1425	2.1805	10.3128	1.1026	11.6554	5.1400	5.4378	6.7743	7.0030	4.7716	4.4292	7.8979	7.6958	2.5840	3.1348	9.2322	9.4013	3.0904	2.5305	10.4027	10.2504	1.7814		1.7797	12.4943	11.7595	11.8934
H29	5.2584	6.6517	4.2390	7.7757	2.8124	9.1425	2.1805	10.3128	1.1026	11.6554	5.4378	5.1400	7.0030	6.7743	4.4292	4.7716	7.6958	7.8979	3.1348	2.5840	9.4013	9.2322	2.5305	3.0904	10.2504	10.4027	1.7814	1.7797		12.4943	11.8934	11.7595
H30	7.2942	6.0432	8.5902	4.7400	9.8491	3.5097	11.1419	2.1897	12.3968	1.1016	7.3983	7.3983	6.2092	6.2092	8.7075	8.7075	4.8991	4.8991	9.9266	9.9266	3.7884	3.7884	11.2301	11.2301	2.5165	2.5165	13.3083	12.4943	12.4943		1.7814	1.7814
H31	6.6517	5.2584	7.7757	4.2390	9.1425	2.8124	10.3128	2.1805	11.6554	1.1026	6.7743	7.0030	5.1400	5.4378	7.8979	7.6958	4.7716	4.4292	9.2322	9.4013	2.5840	3.1348	10.4027	10.2504	3.0904	2.5305	12.4943	11.7595	11.8934	1.7814		1.7797
H32	6.6517	5.2584	7.7757	4.2390	9.1425	2.8124	10.3128	2.1805	11.6554	1.1026	7.0030	6.7743	5.4378	5.1400	7.6958	7.8979	4.4292	4.7716	9.4013	9.2322	3.1348	2.5840	10.2504	10.4027	2.5305	3.0904	12.4943	11.8934	11.7595	1.7814	1.7797

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	113.337		C1	C2	H13	109.249
C1	C2	H14	109.249		C1	C3	C5	113.331
C1	C3	H15	109.245		C1	C3	H16	109.245
C2	C1	C3	113.337		C2	C1	H11	109.249
C2	C1	H12	109.249		C2	C4	C6	113.331
C2	C4	H17	109.245		C2	C4	H18	109.245
C3	C1	H11	109.260		C3	C1	H12	109.260
C3	C5	C7	113.390		C3	C5	H19	109.264
C3	C5	H20	109.264		C4	C2	H13	109.260
C4	C2	H14	109.260		C4	C6	C8	113.390
C4	C6	H21	109.264		C4	C6	H22	109.264
C5	C3	H15	109.266		C5	C3	H16	109.266
C5	C7	C9	112.815		C5	C7	H23	109.110
C5	C7	H24	109.110		C6	C4	H17	109.266
C6	C4	H18	109.266		C6	C8	C10	112.815
C6	C8	H25	109.110		C6	C8	H26	109.110
C7	C5	H19	109.234		C7	C5	H20	109.234
C7	C9	H27	111.658		C7	C9	H28	110.860
C7	C9	H29	110.860		C8	C6	H21	109.234
C8	C6	H22	109.234		C8	C10	H30	111.658
C8	C10	H31	110.860		C8	C10	H32	110.860
C9	C7	H23	109.671		C9	C7	H24	109.671
C10	C8	H25	109.671		C10	C8	H26	109.671
H11	C1	H12	106.242		H13	C2	H14	106.242
H15	C3	H16	106.243		H17	C4	H18	106.243
H19	C5	H20	106.203		H21	C6	H22	106.203
H23	C7	H24	106.248		H25	C8	H26	106.248
H27	C9	H28	107.843		H27	C9	H29	107.843
H28	C9	H29	107.612		H30	C10	H31	107.843
H30	C10	H32	107.843		H31	C10	H32	107.612

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability