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	hartrees
Energy at 0K	-234.577372
Energy at 298.15K	-234.588948
Nuclear repulsion energy	236.522673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3064	37.99
2	A	3086	2978	47.09
3	A	3059	2952	0.59
4	A	3030	2923	18.02
5	A	3008	2903	0.03
6	A	1737	1677	3.28
7	A	1472	1421	2.19
8	A	1440	1389	0.01
9	A	1375	1327	0.30
10	A	1371	1323	0.28
11	A	1262	1218	0.44
12	A	1240	1196	0.26
13	A	1155	1115	0.00
14	A	1090	1051	0.06
15	A	1084	1046	0.00
16	A	995	960	0.01
17	A	927	895	0.80
18	A	843	814	0.01
19	A	819	790	0.96
20	A	499	482	0.03
21	A	399	385	0.02
22	A	281	271	0.05
23	B	3150	3040	8.25
24	B	3090	2981	48.88
25	B	3059	2952	76.26
26	B	3033	2926	20.58
27	B	3009	2903	64.59
28	B	1459	1408	4.45
29	B	1448	1397	8.79
30	B	1411	1361	0.03
31	B	1369	1321	1.49
32	B	1331	1285	1.10
33	B	1285	1240	2.18
34	B	1151	1110	4.21
35	B	1059	1022	5.63
36	B	1011	976	1.29
37	B	924	892	3.81
38	B	899	868	6.50
39	B	727	702	7.79
40	B	651	629	22.70
41	B	455	439	1.49
42	B	170	164	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	-0.670	1.301
C2	0.008	0.670	1.301
C3	0.000	1.498	0.046
C4	0.000	-1.498	0.046
C5	-0.368	0.670	-1.187
C6	0.368	-0.670	-1.187
H7	-0.026	-1.205	2.256
H8	0.026	1.205	2.256
H9	0.995	1.965	-0.089
H10	-0.995	-1.965	-0.089
H11	-0.702	2.342	0.163
H12	0.702	-2.342	0.163
H13	-1.457	0.483	-1.186
H14	1.457	-0.483	-1.186
H15	-0.148	1.236	-2.107
H16	0.148	-1.236	-2.107

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3391	2.5046	1.5039	2.8482	2.5161	1.0956	2.1046	3.1437	2.1415	3.2933	2.1440	3.1002	2.8927	3.9066	3.4579
C2	1.3391		1.5039	2.5046	2.5161	2.8482	2.1046	1.0956	2.1415	3.1437	2.1440	3.2933	2.8927	3.1002	3.4579	3.9066
C3	2.5046	1.5039		2.9958	1.5300	2.5206	3.4922	2.2299	1.1077	3.6060	1.1042	3.9056	2.1614	2.7501	2.1734	3.4825
C4	1.5039	2.5046	2.9958		2.5206	1.5300	2.2299	3.4922	3.6060	1.1077	3.9056	1.1042	2.7501	2.1614	3.4825	2.1734
C5	2.8482	2.5161	1.5300	2.5206		1.5283	3.9356	3.5068	2.1775	2.9227	2.1753	3.4698	1.1052	2.1585	1.1022	2.1779
C6	2.5161	2.8482	2.5206	1.5300	1.5283		3.5068	3.9356	2.9227	2.1775	3.4698	2.1753	2.1585	1.1052	2.1779	1.1022
H7	1.0956	2.1046	3.4922	2.2299	3.9356	3.5068		2.4115	4.0743	2.6492	4.1742	2.4905	4.0923	3.8173	5.0010	4.3666
H8	2.1046	1.0956	2.2299	3.4922	3.5068	3.9356	2.4115		2.6492	4.0743	2.4905	4.1742	3.8173	4.0923	4.3666	5.0010
H9	3.1437	2.1415	1.1077	3.6060	2.1775	2.9227	4.0743	2.6492		4.4059	1.7564	4.3251	3.0684	2.7220	2.4308	3.8775
H10	2.1415	3.1437	3.6060	1.1077	2.9227	2.1775	2.6492	4.0743	4.4059		4.3251	1.7564	2.7220	3.0684	3.8775	2.4308
H11	3.2933	2.1440	1.1042	3.9056	2.1753	3.4698	4.1742	2.4905	1.7564	4.3251		4.8903	2.4186	3.8028	2.5854	4.3218
H12	2.1440	3.2933	3.9056	1.1042	3.4698	2.1753	2.4905	4.1742	4.3251	1.7564	4.8903		3.8028	2.4186	4.3218	2.5854
H13	3.1002	2.8927	2.1614	2.7501	1.1052	2.1585	4.0923	3.8173	3.0684	2.7220	2.4186	3.8028		3.0701	1.7689	2.5254
H14	2.8927	3.1002	2.7501	2.1614	2.1585	1.1052	3.8173	4.0923	2.7220	3.0684	3.8028	2.4186	3.0701		2.5254	1.7689
H15	3.9066	3.4579	2.1734	3.4825	1.1022	2.1779	5.0010	4.3666	2.4308	3.8775	2.5854	4.3218	1.7689	2.5254		2.4892
H16	3.4579	3.9066	3.4825	2.1734	2.1779	1.1022	4.3666	5.0010	3.8775	2.4308	4.3218	2.5854	2.5254	1.7689	2.4892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.417	C1	C2	H8	119.300
C1	C4	C6	112.061	C1	C4	H10	109.225
C1	C4	H12	109.630	C2	C1	C4	123.417
C2	C1	H7	119.300	C2	C3	C5	112.061
C2	C3	H9	109.225	C2	C3	H11	109.630
C3	C2	H8	117.283	C3	C5	C6	111.014
C3	C5	H13	109.148	C3	C5	H15	110.267
C4	C1	H7	117.283	C4	C6	C5	111.014
C4	C6	H14	109.148	C4	C6	H16	110.267
C5	C3	H9	110.258	C5	C3	H11	110.296
C5	C6	H14	109.039	C5	C6	H16	110.732
C6	C4	H10	110.258	C6	C4	H12	110.296
C6	C5	H13	109.039	C6	C5	H15	110.732
H9	C3	H11	105.136	H10	C4	H12	105.136
H13	C5	H15	106.518	H14	C6	H16	106.518

All results from a given calculation for C₆H₁₀ (cyclohexene)

using model chemistry: B3PW91/cc-pVDZ

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	-0.066
2	C	-0.066
3	C	-0.022
4	C	-0.022
5	C	-0.057
6	C	-0.057
7	H	0.001
8	H	0.001
9	H	0.047
10	H	0.047
11	H	0.037
12	H	0.037
13	H	0.036
14	H	0.036
15	H	0.024
16	H	0.024

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H10 (cyclohexene)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₀ (cyclohexene)