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	hartrees
Energy at 0K	-234.578230
Energy at 298.15K	-234.589795
Nuclear repulsion energy	236.819870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3049	44.11
2	A	3094	2966	45.97
3	A	3066	2939	1.12
4	A	3042	2915	20.59
5	A	3018	2892	0.01
6	A	1743	1671	2.78
7	A	1509	1446	1.50
8	A	1478	1417	0.02
9	A	1389	1332	0.20
10	A	1382	1325	0.33
11	A	1274	1221	0.67
12	A	1253	1201	0.18
13	A	1166	1117	0.02
14	A	1095	1050	0.01
15	A	1086	1041	0.10
16	A	1000	958	0.01
17	A	924	886	0.72
18	A	840	805	0.01
19	A	826	791	1.39
20	A	500	480	0.03
21	A	401	384	0.00
22	A	279	267	0.09
23	B	3157	3026	8.70
24	B	3100	2971	54.33
25	B	3066	2939	81.90
26	B	3044	2918	15.00
27	B	3018	2892	66.80
28	B	1497	1435	4.39
29	B	1486	1424	6.14
30	B	1426	1367	0.06
31	B	1381	1324	1.81
32	B	1349	1293	1.21
33	B	1298	1244	1.89
34	B	1162	1114	4.20
35	B	1059	1015	4.34
36	B	1017	975	1.15
37	B	933	895	3.89
38	B	897	859	5.24
39	B	731	701	8.24
40	B	654	627	22.70
41	B	456	437	1.41
42	B	169	162	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.668	1.301
C2	0.009	0.668	1.301
C3	0.000	1.498	0.047
C4	0.000	-1.498	0.047
C5	-0.369	0.670	-1.187
C6	0.369	-0.670	-1.187
H7	-0.026	-1.202	2.250
H8	0.026	1.202	2.250
H9	0.989	1.962	-0.091
H10	-0.989	-1.962	-0.091
H11	-0.700	2.337	0.163
H12	0.700	-2.337	0.163
H13	-1.452	0.482	-1.184
H14	1.452	-0.482	-1.184
H15	-0.151	1.233	-2.102
H16	0.151	-1.233	-2.102

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3362	2.5033	1.5043	2.8477	2.5165	1.0892	2.0975	3.1385	2.1385	3.2862	2.1399	3.0950	2.8880	3.9001	3.4527
C2	1.3362		1.5043	2.5033	2.5165	2.8477	2.0975	1.0892	2.1385	3.1385	2.1399	3.2862	2.8880	3.0950	3.4527	3.9001
C3	2.5033	1.5043		2.9965	1.5312	2.5214	3.4854	2.2236	1.1011	3.6015	1.0981	3.8999	2.1572	2.7464	2.1697	3.4780
C4	1.5043	2.5033	2.9965		2.5214	1.5312	2.2236	3.4854	3.6015	1.1011	3.8999	1.0981	2.7464	2.1572	3.4780	2.1697
C5	2.8477	2.5165	1.5312	2.5214		1.5294	3.9288	3.5005	2.1719	2.9173	2.1706	3.4646	1.0983	2.1546	1.0961	2.1740
C6	2.5165	2.8477	2.5214	1.5312	1.5294		3.5005	3.9288	2.9173	2.1719	3.4646	2.1706	2.1546	1.0983	2.1740	1.0961
H7	1.0892	2.0975	3.4854	2.2236	3.9288	3.5005		2.4046	4.0647	2.6433	4.1629	2.4834	4.0819	3.8069	4.9882	4.3554
H8	2.0975	1.0892	2.2236	3.4854	3.5005	3.9288	2.4046		2.6433	4.0647	2.4834	4.1629	3.8069	4.0819	4.3554	4.9882
H9	3.1385	2.1385	1.1011	3.6015	2.1719	2.9173	4.0647	2.6433		4.3946	1.7484	4.3158	3.0564	2.7169	2.4236	3.8668
H10	2.1385	3.1385	3.6015	1.1011	2.9173	2.1719	2.6433	4.0647	4.3946		4.3158	1.7484	2.7169	3.0564	3.8668	2.4236
H11	3.2862	2.1399	1.0981	3.8999	2.1706	3.4646	4.1629	2.4834	1.7484	4.3158		4.8781	2.4124	3.7931	2.5786	4.3121
H12	2.1399	3.2862	3.8999	1.0981	3.4646	2.1706	2.4834	4.1629	4.3158	1.7484	4.8781		3.7931	2.4124	4.3121	2.5786
H13	3.0950	2.8880	2.1572	2.7464	1.0983	2.1546	4.0819	3.8069	3.0564	2.7169	2.4124	3.7931		3.0590	1.7600	2.5201
H14	2.8880	3.0950	2.7464	2.1572	2.1546	1.0983	3.8069	4.0819	2.7169	3.0564	3.7931	2.4124	3.0590		2.5201	1.7600
H15	3.9001	3.4527	2.1697	3.4780	1.0961	2.1740	4.9882	4.3554	2.4236	3.8668	2.5786	4.3121	1.7600	2.5201		2.4842
H16	3.4527	3.9001	3.4780	2.1697	2.1740	1.0961	4.3554	4.9882	3.8668	2.4236	4.3121	2.5786	2.5201	1.7600	2.4842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.490	C1	C2	H8	119.367
C1	C4	C6	111.991	C1	C4	H10	109.355
C1	C4	H12	109.645	C2	C1	C4	123.490
C2	C1	H7	119.367	C2	C3	C5	111.991
C2	C3	H9	109.355	C2	C3	H11	109.645
C3	C2	H8	117.143	C3	C5	C6	110.937
C3	C5	H13	109.133	C3	C5	H15	110.240
C4	C1	H7	117.143	C4	C6	C5	110.937
C4	C6	H14	109.133	C4	C6	H16	110.240
C5	C3	H9	110.121	C5	C3	H11	110.195
C5	C6	H14	109.051	C5	C6	H16	110.713
C6	C4	H10	110.121	C6	C4	H12	110.195
C6	C5	H13	109.051	C6	C5	H15	110.713
H9	C3	H11	105.316	H10	C4	H12	105.316
H13	C5	H15	106.653	H14	C6	H16	106.653

All results from a given calculation for C₆H₁₀ (cyclohexene)

using model chemistry: B3PW91/6-31G**

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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Number	Element	Mulliken
1	C	-0.101
2	C	-0.101
3	C	-0.266
4	C	-0.266
5	C	-0.245
6	C	-0.245
7	H	0.107
8	H	0.107
9	H	0.133
10	H	0.133
11	H	0.128
12	H	0.128
13	H	0.126
14	H	0.126
15	H	0.118
16	H	0.118

<r²>	153.950
(<r²>)^1/2	12.408

All results from a given calculation for C6H10 (cyclohexene)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₆H₁₀ (cyclohexene)