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	hartrees
Energy at 0K	-234.593907
Energy at 298.15K	-234.605523
HF Energy	-234.593907
Nuclear repulsion energy	236.809208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3053	43.00
2	A	3112	2965	52.70
3	A	3093	2946	0.71
4	A	3056	2911	22.69
5	A	3040	2896	0.02
6	A	1755	1672	5.17
7	A	1509	1437	2.49
8	A	1484	1414	0.38
9	A	1398	1332	0.05
10	A	1386	1320	0.36
11	A	1283	1223	0.32
12	A	1265	1205	0.14
13	A	1182	1126	0.05
14	A	1106	1053	0.04
15	A	1093	1041	0.04
16	A	1017	968	0.00
17	A	926	882	1.29
18	A	841	801	0.10
19	A	828	789	1.14
20	A	505	481	0.03
21	A	402	383	0.03
22	A	279	265	0.06
23	B	3181	3030	10.32
24	B	3116	2968	56.54
25	B	3092	2946	74.18
26	B	3058	2913	31.83
27	B	3040	2896	71.00
28	B	1497	1426	6.54
29	B	1493	1422	10.76
30	B	1441	1372	0.07
31	B	1392	1326	1.30
32	B	1360	1295	1.69
33	B	1302	1240	2.70
34	B	1171	1115	6.82
35	B	1064	1013	4.24
36	B	1022	973	1.29
37	B	941	896	6.91
38	B	899	856	6.35
39	B	738	703	16.21
40	B	661	630	27.37
41	B	457	435	1.12
42	B	162	154	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.122	-0.656	1.302
C2	0.122	0.656	1.302
C3	0.255	1.476	0.045
C4	-0.255	-1.476	0.045
C5	-0.255	0.722	-1.188
C6	0.255	-0.722	-1.188
H7	-0.232	-1.176	2.252
H8	0.232	1.176	2.252
H9	1.311	1.751	-0.097
H10	-1.311	-1.751	-0.097
H11	-0.285	2.423	0.164
H12	0.285	-2.423	0.164
H13	-1.353	0.711	-1.173
H14	1.353	-0.711	-1.173
H15	0.045	1.242	-2.103
H16	-0.045	-1.242	-2.103

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3352	2.5046	1.5074	2.8490	2.5193	1.0881	2.0937	3.1313	2.1375	3.2874	2.1411	3.0839	2.8819	3.9027	3.4567
C2	1.3352		1.5074	2.5046	2.5193	2.8490	2.0937	1.0881	2.1375	3.1313	2.1411	3.2874	2.8819	3.0839	3.4567	3.9027
C3	2.5046	1.5074		2.9964	1.5325	2.5197	3.4849	2.2283	1.0994	3.5896	1.0968	3.9014	2.1576	2.7331	2.1710	3.4773
C4	1.5074	2.5046	2.9964		2.5197	1.5325	2.2283	3.4849	3.5896	1.0994	3.9014	1.0968	2.7331	2.1576	3.4773	2.1710
C5	2.8490	2.5193	1.5325	2.5197		1.5310	3.9285	3.5038	2.1681	2.9008	2.1731	3.4652	1.0979	2.1540	1.0953	2.1766
C6	2.5193	2.8490	2.5197	1.5325	1.5310		3.5038	3.9285	2.9008	2.1681	3.4652	2.1731	2.1540	1.0979	2.1766	1.0953
H7	1.0881	2.0937	3.4849	2.2283	3.9285	3.5038		2.3965	4.0573	2.6485	4.1614	2.4872	4.0677	3.8024	4.9893	4.3603
H8	2.0937	1.0881	2.2283	3.4849	3.5038	3.9285	2.3965		2.6485	4.0573	2.4872	4.1614	3.8024	4.0677	4.3603	4.9893
H9	3.1313	2.1375	1.0994	3.5896	2.1681	2.9008	4.0573	2.6485		4.3737	1.7511	4.3059	3.0551	2.6864	2.4260	3.8494
H10	2.1375	3.1313	3.5896	1.0994	2.9008	2.1681	2.6485	4.0573	4.3737		4.3059	1.7511	2.6864	3.0551	3.8494	2.4260
H11	3.2874	2.1411	1.0968	3.9014	2.1731	3.4652	4.1614	2.4872	1.7511	4.3059		4.8798	2.4206	3.7804	2.5778	4.3161
H12	2.1411	3.2874	3.9014	1.0968	3.4652	2.1731	2.4872	4.1614	4.3059	1.7511	4.8798		3.7804	2.4206	4.3161	2.5778
H13	3.0839	2.8819	2.1576	2.7331	1.0979	2.1540	4.0677	3.8024	3.0551	2.6864	2.4206	3.7804		3.0571	1.7619	2.5277
H14	2.8819	3.0839	2.7331	2.1576	2.1540	1.0979	3.8024	4.0677	2.6864	3.0551	3.7804	2.4206	3.0571		2.5277	1.7619
H15	3.9027	3.4567	2.1710	3.4773	1.0953	2.1766	4.9893	4.3603	2.4260	3.8494	2.5778	4.3161	1.7619	2.5277		2.4850
H16	3.4567	3.9027	3.4773	2.1710	2.1766	1.0953	4.3603	4.9893	3.8494	2.4260	4.3161	2.5778	2.5277	1.7619	2.4850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.431	C1	C2	H8	119.184
C1	C4	C6	111.936	C1	C4	H10	109.155
C1	C4	H12	109.599	C2	C1	C4	123.431
C2	C1	H7	119.184	C2	C3	C5	111.936
C2	C3	H9	109.155	C2	C3	H11	109.599
C3	C2	H8	117.386	C3	C5	C6	110.667
C3	C5	H13	109.097	C3	C5	H15	110.300
C4	C1	H7	117.386	C4	C6	C5	110.667
C4	C6	H14	109.097	C4	C6	H16	110.300
C5	C3	H9	109.830	C5	C3	H11	110.379
C5	C6	H14	108.929	C5	C6	H16	110.852
C6	C4	H10	109.830	C6	C4	H12	110.379
C6	C5	H13	108.929	C6	C5	H15	110.852
H9	C3	H11	105.747	H10	C4	H12	105.747
H13	C5	H15	106.897	H14	C6	H16	106.897

All results from a given calculation for C₆H₁₀ (cyclohexene)

using model chemistry: wB97X-D/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	-0.097
2	C	-0.097
3	C	-0.393
4	C	-0.393
5	C	-0.272
6	C	-0.272
7	H	0.141
8	H	0.141
9	H	0.163
10	H	0.163
11	H	0.154
12	H	0.154
13	H	0.156
14	H	0.156
15	H	0.147
16	H	0.147

	x	y	z	Total
	0.000	0.000	-0.355	0.355
CHELPG
AIM
ESP

	x	y	z
x	8.251	0.552	0.000
y	0.552	11.518	0.000
z	0.000	0.000	9.945

<r²>	154.379
(<r²>)^1/2	12.425

All results from a given calculation for C6H10 (cyclohexene)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₀ (cyclohexene)