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	hartrees
Energy at 0K	-234.346067
Energy at 298.15K	-234.357671
HF Energy	-234.090478
Nuclear repulsion energy	236.664378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3039	46.10
2	A	3113	2955	48.16
3	A	3088	2931	1.40
4	A	3065	2910	19.31
5	A	3043	2889	0.01
6	A	1739	1651	2.05
7	A	1551	1472	0.87
8	A	1525	1448	0.03
9	A	1419	1347	0.87
10	A	1410	1338	0.11
11	A	1297	1231	0.90
12	A	1274	1209	0.10
13	A	1183	1123	0.01
14	A	1122	1065	0.01
15	A	1098	1042	0.12
16	A	1001	950	0.01
17	A	929	881	0.58
18	A	847	804	0.47
19	A	840	797	0.54
20	A	504	479	0.02
21	A	401	381	0.00
22	A	282	268	0.07
23	B	3179	3017	9.73
24	B	3119	2961	61.24
25	B	3087	2931	86.81
26	B	3067	2912	12.43
27	B	3043	2889	65.22
28	B	1540	1462	3.53
29	B	1532	1455	3.96
30	B	1451	1378	0.24
31	B	1408	1337	3.01
32	B	1381	1311	1.11
33	B	1320	1253	1.79
34	B	1185	1125	4.17
35	B	1071	1016	3.00
36	B	1036	983	1.03
37	B	956	907	3.51
38	B	904	858	3.78
39	B	742	704	8.78
40	B	662	628	20.35
41	B	459	436	1.03
42	B	169	160	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.120	-0.659	1.304
C2	0.120	0.659	1.304
C3	0.255	1.481	0.045
C4	-0.255	-1.481	0.045
C5	-0.255	0.723	-1.187
C6	0.255	-0.723	-1.187
H7	-0.227	-1.186	2.250
H8	0.227	1.186	2.250
H9	1.308	1.763	-0.096
H10	-1.308	-1.763	-0.096
H11	-0.293	2.424	0.161
H12	0.293	-2.424	0.161
H13	-1.352	0.715	-1.179
H14	1.352	-0.715	-1.179
H15	0.053	1.240	-2.103
H16	-0.053	-1.240	-2.103

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3393	2.5108	1.5095	2.8516	2.5200	1.0885	2.1023	3.1408	2.1423	3.2923	2.1430	3.0931	2.8866	3.9035	3.4561
C2	1.3393		1.5095	2.5108	2.5200	2.8516	2.1023	1.0885	2.1423	3.1408	2.1430	3.2923	2.8866	3.0931	3.4561	3.9035
C3	2.5108	1.5095		3.0058	1.5343	2.5250	3.4940	2.2247	1.0992	3.6037	1.0967	3.9072	2.1599	2.7431	2.1705	3.4801
C4	1.5095	2.5108	3.0058		2.5250	1.5343	2.2247	3.4940	3.6037	1.0992	3.9072	1.0967	2.7431	2.1599	3.4801	2.1705
C5	2.8516	2.5200	1.5343	2.5250		1.5323	3.9318	3.5018	2.1713	2.9118	2.1716	3.4671	1.0969	2.1557	1.0953	2.1748
C6	2.5200	2.8516	2.5250	1.5343	1.5323		3.5018	3.9318	2.9118	2.1713	3.4671	2.1716	2.1557	1.0969	2.1748	1.0953
H7	1.0885	2.1023	3.4940	2.2247	3.9318	3.5018		2.4153	4.0691	2.6467	4.1715	2.4830	4.0788	3.8040	4.9908	4.3562
H8	2.1023	1.0885	2.2247	3.4940	3.5018	3.9318	2.4153		2.6467	4.0691	2.4830	4.1715	3.8040	4.0788	4.3562	4.9908
H9	3.1408	2.1423	1.0992	3.6037	2.1713	2.9118	4.0691	2.6467		4.3904	1.7508	4.3162	3.0565	2.7048	2.4235	3.8595
H10	2.1423	3.1408	3.6037	1.0992	2.9118	2.1713	2.6467	4.0691	4.3904		4.3162	1.7508	2.7048	3.0565	3.8595	2.4235
H11	3.2923	2.1430	1.0967	3.9072	2.1716	3.4671	4.1715	2.4830	1.7508	4.3162		4.8836	2.4161	3.7889	2.5782	4.3137
H12	2.1430	3.2923	3.9072	1.0967	3.4671	2.1716	2.4830	4.1715	4.3162	1.7508	4.8836		3.7889	2.4161	4.3137	2.5782
H13	3.0931	2.8866	2.1599	2.7431	1.0969	2.1557	4.0788	3.8040	3.0565	2.7048	2.4161	3.7889		3.0581	1.7610	2.5222
H14	2.8866	3.0931	2.7431	2.1599	2.1557	1.0969	3.8040	4.0788	2.7048	3.0565	3.7889	2.4161	3.0581		2.5222	1.7610
H15	3.9035	3.4561	2.1705	3.4801	1.0953	2.1748	4.9908	4.3562	2.4235	3.8595	2.5782	4.3137	1.7610	2.5222		2.4822
H16	3.4561	3.9035	3.4801	2.1705	2.1748	1.0953	4.3562	4.9908	3.8595	2.4235	4.3137	2.5782	2.5222	1.7610	2.4822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.502	C1	C2	H8	119.619
C1	C4	C6	111.768	C1	C4	H10	109.407
C1	C4	H12	109.609	C2	C1	C4	123.502
C2	C1	H7	119.619	C2	C3	C5	111.768
C2	C3	H9	109.407	C2	C3	H11	109.609
C3	C2	H8	116.880	C3	C5	C6	110.849
C3	C5	H13	109.218	C3	C5	H15	110.139
C4	C1	H7	116.880	C4	C6	C5	110.849
C4	C6	H14	109.218	C4	C6	H16	110.139
C5	C3	H9	109.981	C5	C3	H11	110.146
C5	C6	H14	109.025	C5	C6	H16	110.615
C6	C4	H10	109.981	C6	C4	H12	110.146
C6	C5	H13	109.025	C6	C5	H15	110.615
H9	C3	H11	105.750	H10	C4	H12	105.750
H13	C5	H15	106.894	H14	C6	H16	106.894

All results from a given calculation for C₆H₁₀ (cyclohexene)

using model chemistry: B2PLYP/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	-0.138
2	C	-0.138
3	C	-0.311
4	C	-0.311
5	C	-0.288
6	C	-0.288
7	H	0.143
8	H	0.143
9	H	0.153
10	H	0.153
11	H	0.151
12	H	0.151
13	H	0.147
14	H	0.147
15	H	0.144
16	H	0.144

	x	y	z
x	6.752	0.618	0.000
y	0.618	10.347	0.000
z	0.000	0.000	8.880

<r²>	154.412
(<r²>)^1/2	12.426

All results from a given calculation for C6H10 (cyclohexene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (cyclohexene)