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	hartrees
Energy at 0K	-392.128462
Energy at 298.15K	-392.152637
HF Energy	-391.344324
Nuclear repulsion energy	515.824330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3205	2997	0.00
2	A_g	3130	2927	0.00
3	A_g	3120	2918	0.00
4	A_g	3110	2908	0.00
5	A_g	3107	2906	0.00
6	A_g	3102	2901	0.00
7	A_g	1626	1521	0.00
8	A_g	1615	1510	0.00
9	A_g	1608	1503	0.00
10	A_g	1605	1501	0.00
11	A_g	1602	1498	0.00
12	A_g	1533	1434	0.00
13	A_g	1500	1403	0.00
14	A_g	1497	1400	0.00
15	A_g	1460	1366	0.00
16	A_g	1384	1294	0.00
17	A_g	1226	1146	0.00
18	A_g	1138	1064	0.00
19	A_g	1134	1061	0.00
20	A_g	1095	1024	0.00
21	A_g	1068	999	0.00
22	A_g	942	881	0.00
23	A_g	534	499	0.00
24	A_g	382	357	0.00
25	A_g	233	218	0.00
26	A_g	142	132	0.00
27	A_u	3203	2995	163.69
28	A_u	3176	2970	202.35
29	A_u	3159	2954	4.69
30	A_u	3139	2935	0.00
31	A_u	3128	2925	0.04
32	A_u	1612	1508	14.20
33	A_u	1424	1332	0.17
34	A_u	1414	1322	0.63
35	A_u	1386	1297	0.16
36	A_u	1327	1241	0.01
37	A_u	1120	1048	0.12
38	A_u	1003	938	0.56
39	A_u	869	813	0.80
40	A_u	787	736	1.47
41	A_u	765	715	6.49
42	A_u	251	235	0.00
43	A_u	155	145	0.00
44	A_u	133	124	0.00
45	A_u	52	48	0.00
46	A_u	32	30	0.00
47	B_g	3202	2995	0.00
48	B_g	3168	2963	0.00
49	B_g	3148	2944	0.00
50	B_g	3132	2929	0.00
51	B_g	3126	2924	0.00
52	B_g	1612	1508	0.00
53	B_g	1424	1332	0.00
54	B_g	1411	1319	0.00
55	B_g	1404	1313	0.00
56	B_g	1356	1268	0.00
57	B_g	1311	1226	0.00
58	B_g	1069	999	0.00
59	B_g	934	873	0.00
60	B_g	818	765	0.00
61	B_g	772	722	0.00
62	B_g	250	234	0.00
63	B_g	167	156	0.00
64	B_g	106	99	0.00
65	B_g	81	76	0.00
66	B_u	3205	2997	97.29
67	B_u	3129	2926	61.29
68	B_u	3121	2918	228.51
69	B_u	3114	2912	38.54
70	B_u	3105	2904	2.98
71	B_u	3103	2902	0.20
72	B_u	1630	1524	12.77
73	B_u	1621	1516	2.06
74	B_u	1610	1506	2.68
75	B_u	1605	1501	0.65
76	B_u	1602	1498	0.06
77	B_u	1533	1434	6.85
78	B_u	1501	1404	1.29
79	B_u	1486	1390	1.15
80	B_u	1425	1333	0.41
81	B_u	1338	1252	0.26
82	B_u	1190	1113	10.59
83	B_u	1138	1064	0.17
84	B_u	1109	1037	0.28
85	B_u	1035	968	0.05
86	B_u	957	895	3.34
87	B_u	504	472	0.04
88	B_u	422	394	0.12
89	B_u	256	239	0.02
90	B_u	55	51	0.00

All results from a given calculation for C₁₀H₂₂ (Decane)

using model chemistry: CID/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C10H22 (Decane)

using model chemistry: CID/6-31G

States and conformations

All results from a given calculation for C₁₀H₂₂ (Decane)