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	hartrees
Energy at 0K	-231.837204
Energy at 298.15K	-231.848462
Nuclear repulsion energy	233.492338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3450	3079	2.26
2	A	3444	3074	2.91
3	A	3411	3044	0.02
4	A	3340	2980	4.77
5	A	3311	2955	0.11
6	A	1873	1671	1.53
7	A	1681	1500	0.23
8	A	1661	1482	0.11
9	A	1520	1356	1.86
10	A	1502	1340	0.36
11	A	1367	1220	0.86
12	A	1339	1195	0.00
13	A	1249	1114	0.20
14	A	1188	1060	0.15
15	A	1162	1037	0.13
16	A	1063	949	0.00
17	A	977	872	0.82
18	A	891	795	1.02
19	A	878	783	0.60
20	A	518	462	0.02
21	A	400	357	0.00
22	A	273	244	0.08
23	B	3453	3081	5.96
24	B	3424	3055	8.05
25	B	3411	3044	4.78
26	B	3340	2980	4.17
27	B	3312	2956	7.45
28	B	1670	1491	0.36
29	B	1665	1486	1.31
30	B	1532	1368	1.59
31	B	1502	1341	4.30
32	B	1462	1305	2.58
33	B	1392	1242	1.35
34	B	1254	1119	1.35
35	B	1131	1010	0.74
36	B	1067	952	2.10
37	B	1011	902	0.97
38	B	952	849	2.57
39	B	769	687	2.93
40	B	690	616	15.84
41	B	475	424	1.75
42	B	153	136	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.113	-0.660	1.327
C2	0.113	0.660	1.327
C3	0.258	1.499	0.048
C4	-0.258	-1.499	0.048
C5	-0.258	0.735	-1.210
C6	0.258	-0.735	-1.210
H7	-0.214	-1.203	2.277
H8	0.214	1.203	2.277
H9	1.323	1.770	-0.092
H10	-1.323	-1.770	-0.092
H11	-0.295	2.449	0.164
H12	0.295	-2.449	0.164
H13	-1.362	0.731	-1.209
H14	1.362	-0.731	-1.209
H15	0.074	1.254	-2.126
H16	-0.074	-1.254	-2.126

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3386	2.5366	1.5366	2.8986	2.5651	1.0996	2.1169	3.1584	2.1698	3.3240	2.1726	3.1500	2.9339	3.9518	3.5033
C2	1.3386		1.5366	2.5366	2.5651	2.8986	2.1169	1.0996	2.1698	3.1584	2.1726	3.3240	2.9339	3.1500	3.5033	3.9518
C3	2.5366	1.5366		3.0427	1.5603	2.5641	3.5351	2.2492	1.1075	3.6341	1.1053	3.9500	2.1894	2.7880	2.1950	3.5238
C4	1.5366	2.5366	3.0427		2.5641	1.5603	2.2492	3.5351	3.6341	1.1075	3.9500	1.1053	2.7880	2.1894	3.5238	2.1950
C5	2.8986	2.5651	1.5603	2.5641		1.5578	3.9901	3.5503	2.1963	2.9425	2.1971	3.5115	1.1035	2.1851	1.1035	2.1975
C6	2.5651	2.8986	2.5641	1.5603	1.5578		3.5503	3.9901	2.9425	2.1963	3.5115	2.1971	2.1851	1.1035	2.1975	1.1035
H7	1.0996	2.1169	3.5351	2.2492	3.9901	3.5503		2.4445	4.1003	2.6760	4.2204	2.5056	4.1486	3.8545	5.0504	4.4052
H8	2.1169	1.0996	2.2492	3.5351	3.5503	3.9901	2.4445		2.6760	4.1003	2.5056	4.2204	3.8545	4.1486	4.4052	5.0504
H9	3.1584	2.1698	1.1075	3.6341	2.1963	2.9425	4.1003	2.6760		4.4193	1.7738	4.3494	3.0879	2.7395	2.4421	3.9030
H10	2.1698	3.1584	3.6341	1.1075	2.9425	2.1963	2.6760	4.1003	4.4193		4.3494	1.7738	2.7395	3.0879	3.9030	2.4421
H11	3.3240	2.1726	1.1053	3.9500	2.1971	3.5115	4.2204	2.5056	1.7738	4.3494		4.9332	2.4433	3.8398	2.6083	4.3593
H12	2.1726	3.3240	3.9500	1.1053	3.5115	2.1971	2.5056	4.2204	4.3494	1.7738	4.9332		3.8398	2.4433	4.3593	2.6083
H13	3.1500	2.9339	2.1894	2.7880	1.1035	2.1851	4.1486	3.8545	3.0879	2.7395	2.4433	3.8398		3.0916	1.7818	2.5385
H14	2.9339	3.1500	2.7880	2.1894	2.1851	1.1035	3.8545	4.1486	2.7395	3.0879	3.8398	2.4433	3.0916		2.5385	1.7818
H15	3.9518	3.5033	2.1950	3.5238	1.1035	2.1975	5.0504	4.4052	2.4421	3.9030	2.6083	4.3593	1.7818	2.5385		2.5132
H16	3.5033	3.9518	3.5238	2.1950	2.1975	1.1035	4.4052	5.0504	3.9030	2.4421	4.3593	2.6083	2.5385	1.7818	2.5132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.676	C1	C2	H8	120.187
C1	C4	C6	111.844	C1	C4	H10	109.219
C1	C4	H12	109.563	C2	C1	C4	123.676
C2	C1	H7	120.187	C2	C3	C5	111.844
C2	C3	H9	109.219	C2	C3	H11	109.563
C3	C2	H8	116.134	C3	C5	C6	110.636
C3	C5	H13	109.352	C3	C5	H15	109.789
C4	C1	H7	116.134	C4	C6	C5	110.636
C4	C6	H14	109.352	C4	C6	H16	109.789
C5	C3	H9	109.660	C5	C3	H11	109.844
C5	C6	H14	109.189	C5	C6	H16	110.150
C6	C4	H10	109.660	C6	C4	H12	109.844
C6	C5	H13	109.189	C6	C5	H15	110.150
H9	C3	H11	106.567	H10	C4	H12	106.567
H13	C5	H15	107.667	H14	C6	H16	107.667

All results from a given calculation for C₆H₁₀ (cyclohexene)

using model chemistry: B3LYP/STO-3G

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	-0.085
2	C	-0.085
3	C	-0.138
4	C	-0.138
5	C	-0.129
6	C	-0.129
7	H	0.068
8	H	0.068
9	H	0.073
10	H	0.073
11	H	0.073
12	H	0.073
13	H	0.069
14	H	0.069
15	H	0.068
16	H	0.068

	x	y	z	Total
	0.000	0.000	-0.243	0.243
CHELPG
AIM
ESP

	x	y	z
x	3.507	0.480	0.000
y	0.480	6.261	0.000
z	0.000	0.000	5.039

<r²>	156.479
(<r²>)^1/2	12.509

All results from a given calculation for C6H10 (cyclohexene)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₆H₁₀ (cyclohexene)