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	hartrees
Energy at 0K	-233.294002
Energy at 298.15K	-233.305622
Nuclear repulsion energy	236.244534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3058	37.12
2	A	3101	2981	34.86
3	A	3074	2955	2.50
4	A	3053	2934	16.98
5	A	3029	2911	0.14
6	A	1733	1666	1.07
7	A	1545	1485	3.28
8	A	1521	1462	0.41
9	A	1405	1350	1.78
10	A	1390	1336	0.45
11	A	1311	1260	0.16
12	A	1284	1234	0.06
13	A	1196	1150	0.13
14	A	1116	1073	0.15
15	A	1080	1038	0.16
16	A	1020	980	0.00
17	A	912	876	2.09
18	A	841	808	1.55
19	A	827	795	0.66
20	A	508	488	0.08
21	A	399	384	0.01
22	A	280	269	0.12
23	B	3155	3032	6.45
24	B	3111	2990	45.22
25	B	3073	2954	61.51
26	B	3053	2935	6.71
27	B	3029	2911	46.89
28	B	1540	1480	8.94
29	B	1529	1469	10.62
30	B	1450	1394	0.02
31	B	1398	1343	2.81
32	B	1378	1324	1.95
33	B	1331	1280	1.25
34	B	1205	1158	4.51
35	B	1067	1025	2.11
36	B	1037	997	2.24
37	B	951	915	4.82
38	B	881	847	6.70
39	B	741	712	11.92
40	B	665	639	36.06
41	B	461	443	2.17
42	B	161	155	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.667	1.304
C2	0.009	0.667	1.304
C3	0.000	1.504	0.044
C4	0.000	-1.504	0.044
C5	-0.389	0.664	-1.188
C6	0.389	-0.664	-1.188
H7	-0.027	-1.207	2.249
H8	0.027	1.207	2.249
H9	0.997	1.947	-0.110
H10	-0.997	-1.947	-0.110
H11	-0.702	2.341	0.164
H12	0.702	-2.341	0.164
H13	-1.466	0.449	-1.154
H14	1.466	-0.449	-1.154
H15	-0.188	1.230	-2.107
H16	0.188	-1.230	-2.107

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3349	2.5105	1.5127	2.8513	2.5242	1.0888	2.0999	3.1375	2.1472	3.2909	2.1462	3.0676	2.8751	3.9073	3.4628
C2	1.3349		1.5127	2.5105	2.5242	2.8513	2.0999	1.0888	2.1472	3.1375	2.1462	3.2909	2.8751	3.0676	3.4628	3.9073
C3	2.5105	1.5127		3.0074	1.5409	2.5237	3.4951	2.2257	1.1017	3.5947	1.0993	3.9103	2.1671	2.7196	2.1763	3.4831
C4	1.5127	2.5105	3.0074		2.5237	1.5409	2.2257	3.4951	3.5947	1.1017	3.9103	1.0993	2.7196	2.1671	3.4831	2.1763
C5	2.8513	2.5242	1.5409	2.5237		1.5397	3.9309	3.5053	2.1750	2.8895	2.1772	3.4717	1.0988	2.1640	1.0973	2.1827
C6	2.5242	2.8513	2.5237	1.5409	1.5397		3.5053	3.9309	2.8895	2.1750	3.4717	2.1772	2.1640	1.0988	2.1827	1.0973
H7	1.0888	2.0999	3.4951	2.2257	3.9309	3.5053		2.4154	4.0695	2.6554	4.1707	2.4828	4.0491	3.7931	4.9943	4.3618
H8	2.0999	1.0888	2.2257	3.4951	3.5053	3.9309	2.4154		2.6554	4.0695	2.4828	4.1707	3.7931	4.0491	4.3618	4.9943
H9	3.1375	2.1472	1.1017	3.5947	2.1750	2.8895	4.0695	2.6554		4.3741	1.7655	4.3066	3.0661	2.6549	2.4309	3.8383
H10	2.1472	3.1375	3.5947	1.1017	2.8895	2.1750	2.6554	4.0695	4.3741		4.3066	1.7655	2.6549	3.0661	3.8383	2.4309
H11	3.2909	2.1462	1.0993	3.9103	2.1772	3.4717	4.1707	2.4828	1.7655	4.3066		4.8882	2.4296	3.7712	2.5804	4.3246
H12	2.1462	3.2909	3.9103	1.0993	3.4717	2.1772	2.4828	4.1707	4.3066	1.7655	4.8882		3.7712	2.4296	4.3246	2.5804
H13	3.0676	2.8751	2.1671	2.7196	1.0988	2.1640	4.0491	3.7931	3.0661	2.6549	2.4296	3.7712		3.0668	1.7752	2.5424
H14	2.8751	3.0676	2.7196	2.1671	2.1640	1.0988	3.7931	4.0491	2.6549	3.0661	3.7712	2.4296	3.0668		2.5424	1.7752
H15	3.9073	3.4628	2.1763	3.4831	1.0973	2.1827	4.9943	4.3618	2.4309	3.8383	2.5804	4.3246	1.7752	2.5424		2.4880
H16	3.4628	3.9073	3.4831	2.1763	2.1827	1.0973	4.3618	4.9943	3.8383	2.4309	4.3246	2.5804	2.5424	1.7752	2.4880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.554	C1	C2	H8	119.746
C1	C4	C6	111.505	C1	C4	H10	109.423
C1	C4	H12	109.489	C2	C1	C4	123.554
C2	C1	H7	119.746	C2	C3	C5	111.505
C2	C3	H9	109.423	C2	C3	H11	109.489
C3	C2	H8	116.699	C3	C5	C6	110.018
C3	C5	H13	109.216	C3	C5	H15	110.020
C4	C1	H7	116.699	C4	C6	C5	110.018
C4	C6	H14	109.216	C4	C6	H16	110.020
C5	C3	H9	109.659	C5	C3	H11	109.976
C5	C6	H14	109.062	C5	C6	H16	110.610
C6	C4	H10	109.659	C6	C4	H12	109.976
C6	C5	H13	109.062	C6	C5	H15	110.610
H9	C3	H11	106.666	H10	C4	H12	106.666
H13	C5	H15	107.869	H14	C6	H16	107.869

All results from a given calculation for C₆H₁₀ (cyclohexene)

using model chemistry: B3PW91/3-21G

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	-0.183
2	C	-0.183
3	C	-0.468
4	C	-0.468
5	C	-0.420
6	C	-0.420
7	H	0.202
8	H	0.202
9	H	0.223
10	H	0.223
11	H	0.219
12	H	0.219
13	H	0.216
14	H	0.216
15	H	0.210
16	H	0.210

<r²>	154.438
(<r²>)^1/2	12.427

All results from a given calculation for C6H10 (cyclohexene)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₆H₁₀ (cyclohexene)