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	hartrees
Energy at 0K	-39.916169
Energy at 298.15K	-39.927653
Nuclear repulsion energy	127.889806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3038	62.19
2	A	3045	2952	76.83
3	A	3025	2932	1.65
4	A	2999	2907	22.77
5	A	2980	2889	0.01
6	A	1689	1637	4.39
7	A	1516	1469	1.67
8	A	1486	1441	0.03
9	A	1381	1339	0.96
10	A	1373	1331	0.07
11	A	1264	1225	1.28
12	A	1239	1201	0.07
13	A	1153	1118	0.03
14	A	1089	1056	0.03
15	A	1059	1026	0.10
16	A	982	952	0.03
17	A	896	869	1.10
18	A	821	796	0.71
19	A	810	786	0.19
20	A	492	477	0.06
21	A	390	378	0.01
22	A	276	268	0.05
23	B	3110	3015	16.71
24	B	3051	2958	96.50
25	B	3024	2931	124.60
26	B	3002	2910	18.96
27	B	2979	2888	85.74
28	B	1502	1456	4.16
29	B	1494	1449	5.52
30	B	1410	1367	0.17
31	B	1371	1329	3.13
32	B	1343	1302	1.14
33	B	1288	1249	2.60
34	B	1156	1121	6.10
35	B	1034	1002	3.07
36	B	1005	974	1.53
37	B	927	898	5.71
38	B	869	843	5.14
39	B	722	700	11.67
40	B	646	626	26.62
41	B	451	437	1.13
42	B	165	160	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	-0.673	1.315
C2	0.007	0.673	1.315
C3	0.000	1.513	0.047
C4	0.000	-1.513	0.047
C5	-0.374	0.676	-1.200
C6	0.374	-0.676	-1.200
H7	-0.023	-1.208	2.268
H8	0.023	1.208	2.268
H9	0.993	1.974	-0.091
H10	-0.993	-1.974	-0.091
H11	-0.702	2.352	0.165
H12	0.702	-2.352	0.165
H13	-1.459	0.489	-1.199
H14	1.459	-0.489	-1.199
H15	-0.151	1.241	-2.116
H16	0.151	-1.241	-2.116

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3455	2.5273	1.5218	2.8773	2.5437	1.0925	2.1084	3.1600	2.1551	3.3101	2.1558	3.1267	2.9160	3.9314	3.4815
C2	1.3455		1.5218	2.5273	2.5437	2.8773	2.1084	1.0925	2.1551	3.1600	2.1558	3.3101	2.9160	3.1267	3.4815	3.9314
C3	2.5273	1.5218		3.0260	1.5471	2.5464	3.5126	2.2419	1.1035	3.6285	1.1006	3.9303	2.1743	2.7723	2.1845	3.5048
C4	1.5218	2.5273	3.0260		2.5464	1.5471	2.2419	3.5126	3.6285	1.1035	3.9303	1.1006	2.7723	2.1743	3.5048	2.1845
C5	2.8773	2.5437	1.5471	2.5464		1.5447	3.9616	3.5302	2.1868	2.9387	2.1863	3.4913	1.1011	2.1713	1.0992	2.1885
C6	2.5437	2.8773	2.5464	1.5471	1.5447		3.5302	3.9616	2.9387	2.1868	3.4913	2.1863	2.1713	1.1011	2.1885	1.0992
H7	1.0925	2.1084	3.5126	2.2419	3.9616	3.5302		2.4168	4.0896	2.6629	4.1903	2.5012	4.1176	3.8377	5.0228	4.3868
H8	2.1084	1.0925	2.2419	3.5126	3.5302	3.9616	2.4168		2.6629	4.0896	2.5012	4.1903	3.8377	4.1176	4.3868	5.0228
H9	3.1600	2.1551	1.1035	3.6285	2.1868	2.9387	4.0896	2.6629		4.4199	1.7554	4.3439	3.0731	2.7405	2.4381	3.8920
H10	2.1551	3.1600	3.6285	1.1035	2.9387	2.1868	2.6629	4.0896	4.4199		4.3439	1.7554	2.7405	3.0731	3.8920	2.4381
H11	3.3101	2.1558	1.1006	3.9303	2.1863	3.4913	4.1903	2.5012	1.7554	4.3439		4.9096	2.4298	3.8210	2.5961	4.3407
H12	2.1558	3.3101	3.9303	1.1006	3.4913	2.1863	2.5012	4.1903	4.3439	1.7554	4.9096		3.8210	2.4298	4.3407	2.5961
H13	3.1267	2.9160	2.1743	2.7723	1.1011	2.1713	4.1176	3.8377	3.0731	2.7405	2.4298	3.8210		3.0770	1.7658	2.5347
H14	2.9160	3.1267	2.7723	2.1743	2.1713	1.1011	3.8377	4.1176	2.7405	3.0731	3.8210	2.4298	3.0770		2.5347	1.7658
H15	3.9314	3.4815	2.1845	3.5048	1.0992	2.1885	5.0228	4.3868	2.4381	3.8920	2.5961	4.3407	1.7658	2.5347		2.5006
H16	3.4815	3.9314	3.5048	2.1845	2.1885	1.0992	4.3868	5.0228	3.8920	2.4381	4.3407	2.5961	2.5347	1.7658	2.5006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.509	C1	C2	H8	119.359
C1	C4	C6	111.962	C1	C4	H10	109.315
C1	C4	H12	109.536	C2	C1	C4	123.509
C2	C1	H7	119.359	C2	C3	C5	111.962
C2	C3	H9	109.315	C2	C3	H11	109.536
C3	C2	H8	117.132	C3	C5	C6	110.894
C3	C5	H13	109.219	C3	C5	H15	110.125
C4	C1	H7	117.132	C4	C6	C5	110.894
C4	C6	H14	109.219	C4	C6	H16	110.125
C5	C3	H9	110.057	C5	C3	H11	110.188
C5	C6	H14	109.153	C5	C6	H16	110.605
C6	C4	H10	110.057	C6	C4	H12	110.188
C6	C5	H13	109.153	C6	C5	H15	110.605
H9	C3	H11	105.581	H10	C4	H12	105.581
H13	C5	H15	106.740	H14	C6	H16	106.740

All results from a given calculation for C₆H₁₀ (cyclohexene)

using model chemistry: B3LYP/CEP-121G*

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	-0.171
2	C	-0.171
3	C	-0.316
4	C	-0.316
5	C	-0.306
6	C	-0.306
7	H	0.167
8	H	0.167
9	H	0.151
10	H	0.151
11	H	0.163
12	H	0.163
13	H	0.148
14	H	0.148
15	H	0.165
16	H	0.165

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H10 (cyclohexene)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₆H₁₀ (cyclohexene)