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	hartrees
Energy at 0K	-234.740616
Energy at 298.15K	-234.752184
HF Energy	-234.740616
Nuclear repulsion energy	236.997565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3037	38.53
2	A	3060	2946	56.27
3	A	3034	2921	0.50
4	A	3011	2898	13.44
5	A	2990	2878	0.10
6	A	1714	1649	4.14
7	A	1503	1447	2.31
8	A	1477	1421	0.01
9	A	1386	1334	0.01
10	A	1371	1319	0.30
11	A	1271	1223	0.56
12	A	1250	1203	0.03
13	A	1161	1118	0.09
14	A	1102	1060	0.00
15	A	1073	1033	0.12
16	A	1009	971	0.00
17	A	910	876	1.12
18	A	829	798	0.50
19	A	823	792	0.37
20	A	503	484	0.02
21	A	401	386	0.02
22	A	275	265	0.04
23	B	3132	3015	9.58
24	B	3063	2948	54.58
25	B	3034	2921	92.81
26	B	3017	2904	17.21
27	B	2990	2878	56.46
28	B	1495	1439	5.07
29	B	1482	1427	8.31
30	B	1427	1373	0.04
31	B	1371	1320	1.07
32	B	1359	1308	2.03
33	B	1294	1246	2.15
34	B	1163	1120	5.70
35	B	1048	1009	4.27
36	B	1020	982	1.53
37	B	936	901	5.45
38	B	882	849	6.01
39	B	733	706	10.14
40	B	656	632	25.01
41	B	457	440	1.18
42	B	165	159	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.120	-0.654	1.302
C2	0.120	0.654	1.302
C3	0.251	1.475	0.047
C4	-0.251	-1.475	0.047
C5	-0.251	0.723	-1.189
C6	0.251	-0.723	-1.189
H7	-0.226	-1.173	2.249
H8	0.226	1.173	2.249
H9	1.301	1.761	-0.090
H10	-1.301	-1.761	-0.090
H11	-0.292	2.417	0.166
H12	0.292	-2.417	0.166
H13	-1.346	0.718	-1.183
H14	1.346	-0.718	-1.183
H15	0.054	1.242	-2.101
H16	-0.054	-1.242	-2.101

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3306	2.4996	1.5051	2.8499	2.5198	1.0847	2.0868	3.1289	2.1351	3.2794	2.1369	3.0923	2.8855	3.8992	3.4535
C2	1.3306		1.5051	2.4996	2.5198	2.8499	2.0868	1.0847	2.1351	3.1289	2.1369	3.2794	2.8855	3.0923	3.4535	3.8992
C3	2.4996	1.5051		2.9932	1.5325	2.5223	3.4766	2.2224	1.0968	3.5920	1.0940	3.8946	2.1536	2.7426	2.1695	3.4771
C4	1.5051	2.4996	2.9932		2.5223	1.5325	2.2224	3.4766	3.5920	1.0968	3.8946	1.0940	2.7426	2.1536	3.4771	2.1695
C5	2.8499	2.5198	1.5325	2.5223		1.5306	3.9263	3.5003	2.1672	2.9120	2.1705	3.4633	1.0942	2.1508	1.0922	2.1747
C6	2.5198	2.8499	2.5223	1.5325	1.5306		3.5003	3.9263	2.9120	2.1672	3.4633	2.1705	2.1508	1.0942	2.1747	1.0922
H7	1.0847	2.0868	3.4766	2.2224	3.9263	3.5003		2.3886	4.0508	2.6406	4.1507	2.4806	4.0751	3.8020	4.9826	4.3534
H8	2.0868	1.0847	2.2224	3.4766	3.5003	3.9263	2.3886		2.6406	4.0508	2.4806	4.1507	3.8020	4.0751	4.3534	4.9826
H9	3.1289	2.1351	1.0968	3.5920	2.1672	2.9120	4.0508	2.6406		4.3790	1.7425	4.3058	3.0477	2.7094	2.4221	3.8595
H10	2.1351	3.1289	3.5920	1.0968	2.9120	2.1672	2.6406	4.0508	4.3790		4.3058	1.7425	2.7094	3.0477	3.8595	2.4221
H11	3.2794	2.1369	1.0940	3.8946	2.1705	3.4633	4.1507	2.4806	1.7425	4.3058		4.8697	2.4121	3.7859	2.5770	4.3111
H12	2.1369	3.2794	3.8946	1.0940	3.4633	2.1705	2.4806	4.1507	4.3058	1.7425	4.8697		3.7859	2.4121	4.3111	2.5770
H13	3.0923	2.8855	2.1536	2.7426	1.0942	2.1508	4.0751	3.8020	3.0477	2.7094	2.4121	3.7859		3.0502	1.7537	2.5200
H14	2.8855	3.0923	2.7426	2.1536	2.1508	1.0942	3.8020	4.0751	2.7094	3.0477	3.7859	2.4121	3.0502		2.5200	1.7537
H15	3.8992	3.4535	2.1695	3.4771	1.0922	2.1747	4.9826	4.3534	2.4221	3.8595	2.5770	4.3111	1.7537	2.5200		2.4862
H16	3.4535	3.8992	3.4771	2.1695	2.1747	1.0922	4.3534	4.9826	3.8595	2.4221	4.3111	2.5770	2.5200	1.7537	2.4862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.522	C1	C2	H8	119.187
C1	C4	C6	112.100	C1	C4	H10	109.283
C1	C4	H12	109.587	C2	C1	C4	123.522
C2	C1	H7	119.187	C2	C3	C5	112.100
C2	C3	H9	109.283	C2	C3	H11	109.587
C3	C2	H8	117.291	C3	C5	C6	110.858
C3	C5	H13	108.999	C3	C5	H15	110.372
C4	C1	H7	117.291	C4	C6	C5	110.858
C4	C6	H14	108.999	C4	C6	H16	110.372
C5	C3	H9	109.919	C5	C3	H11	110.343
C5	C6	H14	108.914	C5	C6	H16	110.918
C6	C4	H10	109.919	C6	C4	H12	110.343
C6	C5	H13	108.914	C6	C5	H15	110.918
H9	C3	H11	105.386	H10	C4	H12	105.386
H13	C5	H15	106.661	H14	C6	H16	106.661

All results from a given calculation for C₆H₁₀ (cyclohexene)

using model chemistry: B3LYP/Def2TZVPP

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	-0.164
2	C	-0.164
3	C	-0.067
4	C	-0.067
5	C	-0.118
6	C	-0.118
7	H	0.099
8	H	0.099
9	H	0.064
10	H	0.064
11	H	0.065
12	H	0.065
13	H	0.058
14	H	0.058
15	H	0.064
16	H	0.064

	x	y	z	Total
	0.000	0.000	-0.348	0.348
CHELPG
AIM
ESP

	x	y	z
x	8.320	0.559	0.000
y	0.559	11.868	0.000
z	0.000	0.000	10.382

<r²>	154.620
(<r²>)^1/2	12.435

All results from a given calculation for C6H10 (cyclohexene)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₀ (cyclohexene)