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	hartrees
Energy at 0K	-233.375069
Energy at 298.15K	-233.386686
Nuclear repulsion energy	235.685093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3061	40.25
2	A	3089	2980	39.88
3	A	3063	2955	3.29
4	A	3045	2938	15.00
5	A	3020	2914	0.07
6	A	1727	1666	1.17
7	A	1555	1500	2.22
8	A	1532	1478	0.17
9	A	1409	1359	0.39
10	A	1394	1345	0.47
11	A	1313	1267	0.34
12	A	1286	1241	0.03
13	A	1198	1156	0.08
14	A	1120	1081	0.10
15	A	1063	1026	0.21
16	A	1020	984	0.00
17	A	901	869	1.77
18	A	842	813	1.34
19	A	815	787	0.14
20	A	509	491	0.05
21	A	399	385	0.01
22	A	281	271	0.09
23	B	3146	3036	7.53
24	B	3098	2989	52.30
25	B	3062	2954	73.08
26	B	3046	2939	4.17
27	B	3020	2914	48.34
28	B	1550	1496	6.47
29	B	1540	1485	7.12
30	B	1455	1404	0.08
31	B	1405	1356	1.89
32	B	1380	1331	2.74
33	B	1331	1285	1.05
34	B	1207	1165	3.98
35	B	1057	1020	1.37
36	B	1037	1000	2.24
37	B	955	922	4.31
38	B	869	839	5.54
39	B	741	715	9.96
40	B	666	642	31.16
41	B	465	448	1.75
42	B	161	155	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	-0.667	1.310
C2	0.008	0.667	1.310
C3	0.000	1.508	0.046
C4	0.000	-1.508	0.046
C5	-0.386	0.669	-1.195
C6	0.386	-0.669	-1.195
H7	-0.024	-1.208	2.253
H8	0.024	1.208	2.253
H9	0.996	1.952	-0.104
H10	-0.996	-1.952	-0.104
H11	-0.702	2.343	0.166
H12	0.702	-2.343	0.166
H13	-1.463	0.462	-1.170
H14	1.463	-0.462	-1.170
H15	-0.174	1.235	-2.110
H16	0.174	-1.235	-2.110

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3345	2.5153	1.5175	2.8638	2.5352	1.0877	2.0995	3.1407	2.1503	3.2946	2.1499	3.0888	2.8904	3.9163	3.4708
C2	1.3345		1.5175	2.5153	2.5352	2.8638	2.0995	1.0877	2.1503	3.1407	2.1499	3.2946	2.8904	3.0888	3.4708	3.9163
C3	2.5153	1.5175		3.0155	1.5466	2.5353	3.4995	2.2274	1.1007	3.6033	1.0982	3.9165	2.1712	2.7383	2.1799	3.4929
C4	1.5175	2.5153	3.0155		2.5353	1.5466	2.2274	3.4995	3.6033	1.1007	3.9165	1.0982	2.7383	2.1712	3.4929	2.1799
C5	2.8638	2.5352	1.5466	2.5353		1.5447	3.9425	3.5139	2.1783	2.9042	2.1805	3.4801	1.0976	2.1673	1.0962	2.1854
C6	2.5352	2.8638	2.5353	1.5466	1.5447		3.5139	3.9425	2.9042	2.1783	3.4801	2.1805	2.1673	1.0976	2.1854	1.0962
H7	1.0877	2.0995	3.4995	2.2274	3.9425	3.5139		2.4165	4.0719	2.6554	4.1748	2.4848	4.0714	3.8063	5.0025	4.3674
H8	2.0995	1.0877	2.2274	3.4995	3.5139	3.9425	2.4165		2.6554	4.0719	2.4848	4.1748	3.8063	4.0714	4.3674	5.0025
H9	3.1407	2.1503	1.1007	3.6033	2.1783	2.9042	4.0719	2.6554		4.3827	1.7635	4.3138	3.0668	2.6798	2.4305	3.8545
H10	2.1503	3.1407	3.6033	1.1007	2.9042	2.1783	2.6554	4.0719	4.3827		4.3138	1.7635	2.6798	3.0668	3.8545	2.4305
H11	3.2946	2.1499	1.0982	3.9165	2.1805	3.4801	4.1748	2.4848	1.7635	4.3138		4.8928	2.4298	3.7871	2.5856	4.3302
H12	2.1499	3.2946	3.9165	1.0982	3.4801	2.1805	2.4848	4.1748	4.3138	1.7635	4.8928		3.7871	2.4298	4.3302	2.5856
H13	3.0888	2.8904	2.1712	2.7383	1.0976	2.1673	4.0714	3.8063	3.0668	2.6798	2.4298	3.7871		3.0685	1.7729	2.5380
H14	2.8904	3.0888	2.7383	2.1712	2.1673	1.0976	3.8063	4.0714	2.6798	3.0668	3.7871	2.4298	3.0685		2.5380	1.7729
H15	3.9163	3.4708	2.1799	3.4929	1.0962	2.1854	5.0025	4.3674	2.4305	3.8545	2.5856	4.3302	1.7729	2.5380		2.4944
H16	3.4708	3.9163	3.4929	2.1799	2.1854	1.0962	4.3674	5.0025	3.8545	2.4305	4.3302	2.5856	2.5380	1.7729	2.4944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.627	C1	C2	H8	119.826
C1	C4	C6	111.658	C1	C4	H10	109.397
C1	C4	H12	109.512	C2	C1	C4	123.627
C2	C1	H7	119.826	C2	C3	C5	111.658
C2	C3	H9	109.397	C2	C3	H11	109.512
C3	C2	H8	116.548	C3	C5	C6	110.199
C3	C5	H13	109.215	C3	C5	H15	109.975
C4	C1	H7	116.548	C4	C6	C5	110.199
C4	C6	H14	109.215	C4	C6	H16	109.975
C5	C3	H9	109.594	C5	C3	H11	109.908
C5	C6	H14	109.041	C5	C6	H16	110.535
C6	C4	H10	109.594	C6	C4	H12	109.908
C6	C5	H13	109.041	C6	C5	H15	110.535
H9	C3	H11	106.642	H10	C4	H12	106.642
H13	C5	H15	107.826	H14	C6	H16	107.826

All results from a given calculation for C₆H₁₀ (cyclohexene)

using model chemistry: B3LYP/3-21G

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	-0.156
2	C	-0.156
3	C	-0.418
4	C	-0.418
5	C	-0.370
6	C	-0.370
7	H	0.175
8	H	0.175
9	H	0.199
10	H	0.199
11	H	0.194
12	H	0.194
13	H	0.191
14	H	0.191
15	H	0.185
16	H	0.185

<r²>	155.387
(<r²>)^1/2	12.465

All results from a given calculation for C6H10 (cyclohexene)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₁₀ (cyclohexene)