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	hartrees
Energy at 0K	-39.836645
Energy at 298.15K	-39.848158
Nuclear repulsion energy	126.956284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3064	73.15
2	A	3080	2982	76.89
3	A	3055	2958	6.39
4	A	3029	2933	42.61
5	A	3004	2909	1.32
6	A	1706	1652	3.82
7	A	1513	1465	2.76
8	A	1492	1445	0.18
9	A	1388	1344	0.14
10	A	1372	1328	0.50
11	A	1266	1226	0.58
12	A	1248	1209	0.14
13	A	1161	1124	0.08
14	A	1100	1065	0.20
15	A	1092	1058	0.17
16	A	1014	982	0.02
17	A	914	885	3.49
18	A	829	803	1.82
19	A	814	788	0.74
20	A	492	477	0.13
21	A	390	377	0.01
22	A	277	268	0.09
23	B	3125	3026	16.14
24	B	3092	2995	149.35
25	B	3050	2954	124.79
26	B	3024	2929	27.26
27	B	3004	2909	106.65
28	B	1504	1457	8.15
29	B	1498	1451	9.55
30	B	1419	1374	0.36
31	B	1371	1328	0.16
32	B	1365	1322	3.46
33	B	1290	1249	2.23
34	B	1159	1123	7.70
35	B	1067	1033	2.41
36	B	1015	983	3.38
37	B	935	905	7.67
38	B	884	856	8.47
39	B	735	712	23.96
40	B	665	644	38.28
41	B	453	439	1.84
42	B	156	151	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.684	1.325
C2	0.005	0.684	1.325
C3	0.000	1.527	0.044
C4	0.000	-1.527	0.044
C5	-0.383	0.678	-1.205
C6	0.383	-0.678	-1.205
H7	-0.019	-1.224	2.280
H8	0.019	1.224	2.280
H9	1.001	1.983	-0.101
H10	-1.001	-1.983	-0.101
H11	-0.705	2.372	0.161
H12	0.705	-2.372	0.161
H13	-1.472	0.483	-1.200
H14	1.472	-0.483	-1.200
H15	-0.156	1.247	-2.126
H16	0.156	-1.247	-2.126

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3686	2.5553	1.5329	2.8979	2.5592	1.0968	2.1337	3.1871	2.1706	3.3447	2.1695	3.1445	2.9312	3.9569	3.4997
C2	1.3686		1.5329	2.5553	2.5592	2.8979	2.1337	1.0968	2.1706	3.1871	2.1695	3.3447	2.9312	3.1445	3.4997	3.9569
C3	2.5553	1.5329		3.0542	1.5583	2.5631	3.5445	2.2559	1.1092	3.6527	1.1070	3.9643	2.1915	2.7847	2.1936	3.5252
C4	1.5329	2.5553	3.0542		2.5631	1.5583	2.2559	3.5445	3.6527	1.1092	3.9643	1.1070	2.7847	2.1915	3.5252	2.1936
C5	2.8979	2.5592	1.5583	2.5631		1.5570	3.9863	3.5499	2.1989	2.9462	2.2003	3.5148	1.1063	2.1880	1.1059	2.2004
C6	2.5592	2.8979	2.5631	1.5583	1.5570		3.5499	3.9863	2.9462	2.1989	3.5148	2.2003	2.1880	1.1063	2.2004	1.1059
H7	1.0968	2.1337	3.5445	2.2559	3.9863	3.5499		2.4477	4.1220	2.6847	4.2295	2.5163	4.1386	3.8570	5.0526	4.4089
H8	2.1337	1.0968	2.2559	3.5445	3.5499	3.9863	2.4477		2.6847	4.1220	2.5163	4.2295	3.8570	4.1386	4.4089	5.0526
H9	3.1871	2.1706	1.1092	3.6527	2.1989	2.9462	4.1220	2.6847		4.4421	1.7695	4.3729	3.0933	2.7404	2.4449	3.9042
H10	2.1706	3.1871	3.6527	1.1092	2.9462	2.1989	2.6847	4.1220	4.4421		4.3729	1.7695	2.7404	3.0933	3.9042	2.4449
H11	3.3447	2.1695	1.1070	3.9643	2.2003	3.5148	4.2295	2.5163	1.7695	4.3729		4.9497	2.4510	3.8400	2.6076	4.3667
H12	2.1695	3.3447	3.9643	1.1070	3.5148	2.2003	2.5163	4.2295	4.3729	1.7695	4.9497		3.8400	2.4510	4.3667	2.6076
H13	3.1445	2.9312	2.1915	2.7847	1.1063	2.1880	4.1386	3.8570	3.0933	2.7404	2.4510	3.8400		3.0981	1.7813	2.5492
H14	2.9312	3.1445	2.7847	2.1915	2.1880	1.1063	3.8570	4.1386	2.7404	3.0933	3.8400	2.4510	3.0981		2.5492	1.7813
H15	3.9569	3.4997	2.1936	3.5252	1.1059	2.2004	5.0526	4.4089	2.4449	3.9042	2.6076	4.3667	1.7813	2.5492		2.5127
H16	3.4997	3.9569	3.5252	2.1936	2.2004	1.1059	4.4089	5.0526	3.9042	2.4449	4.3667	2.6076	2.5492	1.7813	2.5127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.351	C1	C2	H8	119.465
C1	C4	C6	111.765	C1	C4	H10	109.436
C1	C4	H12	109.475	C2	C1	C4	123.351
C2	C1	H7	119.465	C2	C3	C5	111.765
C2	C3	H9	109.436	C2	C3	H11	109.475
C3	C2	H8	117.184	C3	C5	C6	110.719
C3	C5	H13	109.497	C3	C5	H15	109.683
C4	C1	H7	117.184	C4	C6	C5	110.719
C4	C6	H14	109.497	C4	C6	H16	109.683
C5	C3	H9	109.898	C5	C3	H11	110.133
C5	C6	H14	109.310	C5	C6	H16	110.296
C6	C4	H10	109.898	C6	C4	H12	110.133
C6	C5	H13	109.310	C6	C5	H15	110.296
H9	C3	H11	105.963	H10	C4	H12	105.963
H13	C5	H15	107.266	H14	C6	H16	107.266

All results from a given calculation for C₆H₁₀ (cyclohexene)

using model chemistry: B3LYP/CEP-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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Number	Element	Mulliken
1	C	-0.351
2	C	-0.351
3	C	-0.201
4	C	-0.201
5	C	-0.235
6	C	-0.235
7	H	0.251
8	H	0.251
9	H	0.125
10	H	0.125
11	H	0.135
12	H	0.135
13	H	0.133
14	H	0.133
15	H	0.144
16	H	0.144

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H10 (cyclohexene)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₆H₁₀ (cyclohexene)