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	hartrees
Energy at 0K	-233.236736
Energy at 298.15K	-233.248341
Nuclear repulsion energy	236.991878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3057	36.68
2	A	3117	2982	35.83
3	A	3088	2954	1.32
4	A	3063	2931	15.66
5	A	3041	2910	0.04
6	A	1741	1666	1.00
7	A	1540	1473	3.12
8	A	1519	1453	0.43
9	A	1401	1341	1.65
10	A	1389	1329	0.42
11	A	1306	1250	0.16
12	A	1283	1228	0.05
13	A	1190	1138	0.17
14	A	1115	1066	0.11
15	A	1086	1039	0.18
16	A	1025	981	0.00
17	A	915	875	1.85
18	A	841	804	0.81
19	A	830	794	1.51
20	A	502	480	0.07
21	A	396	379	0.01
22	A	277	265	0.13
23	B	3169	3032	5.87
24	B	3124	2989	40.91
25	B	3087	2953	59.33
26	B	3066	2933	8.69
27	B	3042	2910	45.37
28	B	1537	1471	10.03
29	B	1526	1460	10.39
30	B	1449	1386	0.01
31	B	1393	1333	2.64
32	B	1375	1315	2.10
33	B	1327	1269	1.19
34	B	1201	1149	4.59
35	B	1068	1021	2.22
36	B	1037	992	2.07
37	B	951	910	4.77
38	B	887	848	6.63
39	B	740	708	15.05
40	B	664	635	31.49
41	B	450	430	1.77
42	B	163	156	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	-0.134	-0.652	1.298
C2	0.134	0.652	1.298
C3	0.273	1.475	0.040
C4	-0.273	-1.475	0.040
C5	-0.273	0.718	-1.181
C6	0.273	-0.718	-1.181
H7	-0.252	-1.178	2.242
H8	0.252	1.178	2.242
H9	1.332	1.723	-0.122
H10	-1.332	-1.723	-0.122
H11	-0.260	2.426	0.164
H12	0.260	-2.426	0.164
H13	-1.368	0.683	-1.123
H14	1.368	-0.683	-1.123
H15	0.002	1.240	-2.103
H16	-0.002	-1.240	-2.103

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3319	2.5050	1.5098	2.8358	2.5127	1.0865	2.0951	3.1317	2.1446	3.2830	2.1417	3.0279	2.8490	3.8942	3.4538
C2	1.3319		1.5098	2.5050	2.5127	2.8358	2.0951	1.0865	2.1446	3.1317	2.1417	3.2830	2.8490	3.0279	3.4538	3.8942
C3	2.5050	1.5098		3.0006	1.5366	2.5101	3.4875	2.2218	1.0992	3.5820	1.0967	3.9030	2.1614	2.6850	2.1727	3.4696
C4	1.5098	2.5050	3.0006		2.5101	1.5366	2.2218	3.4875	3.5820	1.0992	3.9030	1.0967	2.6850	2.1614	3.4696	2.1727
C5	2.8358	2.5127	1.5366	2.5101		1.5366	3.9125	3.4928	2.1690	2.8635	2.1733	3.4605	1.0967	2.1585	1.0946	2.1810
C6	2.5127	2.8358	2.5101	1.5366	1.5366		3.4928	3.9125	2.8635	2.1690	3.4605	2.1733	2.1585	1.0967	2.1810	1.0946
H7	1.0865	2.0951	3.4875	2.2218	3.9125	3.4928		2.4093	4.0636	2.6554	4.1600	2.4774	4.0036	3.7669	4.9784	4.3522
H8	2.0951	1.0865	2.2218	3.4875	3.4928	3.9125	2.4093		2.6554	4.0636	2.4774	4.1600	3.7669	4.0036	4.3522	4.9784
H9	3.1317	2.1446	1.0992	3.5820	2.1690	2.8635	4.0636	2.6554		4.3553	1.7630	4.2946	3.0609	2.6063	2.4339	3.8051
H10	2.1446	3.1317	3.5820	1.0992	2.8635	2.1690	2.6554	4.0636	4.3553		4.2946	1.7630	2.6063	3.0609	3.8051	2.4339
H11	3.2830	2.1417	1.0967	3.9030	2.1733	3.4605	4.1600	2.4774	1.7630	4.2946		4.8793	2.4330	3.7376	2.5715	4.3173
H12	2.1417	3.2830	3.9030	1.0967	3.4605	2.1733	2.4774	4.1600	4.2946	1.7630	4.8793		3.7376	2.4330	4.3173	2.5715
H13	3.0279	2.8490	2.1614	2.6850	1.0967	2.1585	4.0036	3.7669	3.0609	2.6063	2.4330	3.7376		3.0577	1.7737	2.5540
H14	2.8490	3.0279	2.6850	2.1614	2.1585	1.0967	3.7669	4.0036	2.6063	3.0609	3.7376	2.4330	3.0577		2.5540	1.7737
H15	3.8942	3.4538	2.1727	3.4696	1.0946	2.1810	4.9784	4.3522	2.4339	3.8051	2.5715	4.3173	1.7737	2.5540		2.4793
H16	3.4538	3.8942	3.4696	2.1727	2.1810	1.0946	4.3522	4.9784	3.8051	2.4339	4.3173	2.5715	2.5540	1.7737	2.4793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.534	C1	C2	H8	119.719
C1	C4	C6	111.136	C1	C4	H10	109.560
C1	C4	H12	109.483	C2	C1	C4	123.534
C2	C1	H7	119.719	C2	C3	C5	111.136
C2	C3	H9	109.560	C2	C3	H11	109.483
C3	C2	H8	116.744	C3	C5	C6	109.525
C3	C5	H13	109.191	C3	C5	H15	110.191
C4	C1	H7	116.744	C4	C6	C5	109.525
C4	C6	H14	109.191	C4	C6	H16	110.191
C5	C3	H9	109.639	C5	C3	H11	110.116
C5	C6	H14	108.964	C5	C6	H16	110.856
C6	C4	H10	109.639	C6	C4	H12	110.116
C6	C5	H13	108.964	C6	C5	H15	110.856
H9	C3	H11	106.807	H10	C4	H12	106.807
H13	C5	H15	108.075	H14	C6	H16	108.075

All results from a given calculation for C₆H₁₀ (cyclohexene)

using model chemistry: B1B95/3-21G

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	-0.180
2	C	-0.180
3	C	-0.460
4	C	-0.460
5	C	-0.415
6	C	-0.415
7	H	0.198
8	H	0.198
9	H	0.220
10	H	0.220
11	H	0.216
12	H	0.216
13	H	0.213
14	H	0.213
15	H	0.207
16	H	0.207

	x	y	z	Total
	0.000	0.000	-0.235	0.235
CHELPG
AIM
ESP

	x	y	z
x	6.357	0.694	0.000
y	0.694	9.996	0.000
z	0.000	0.000	8.497

<r²>	153.415
(<r²>)^1/2	12.386

All results from a given calculation for C6H10 (cyclohexene)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₆H₁₀ (cyclohexene)