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	hartrees
Energy at 0K	-234.655706
Energy at 298.15K	-234.667324
HF Energy	-234.655706
Nuclear repulsion energy	237.695412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3050	36.36
2	A	3100	2965	51.83
3	A	3080	2946	0.33
4	A	3043	2911	15.54
5	A	3031	2899	0.11
6	A	1747	1671	5.17
7	A	1502	1437	2.61
8	A	1480	1415	0.42
9	A	1398	1338	0.09
10	A	1379	1319	0.22
11	A	1284	1228	0.49
12	A	1267	1212	0.05
13	A	1180	1129	0.14
14	A	1107	1059	0.02
15	A	1090	1043	0.07
16	A	1027	983	0.00
17	A	923	883	1.30
18	A	840	803	0.08
19	A	825	790	1.00
20	A	507	485	0.02
21	A	404	386	0.02
22	A	274	262	0.06
23	B	3164	3026	9.29
24	B	3102	2968	50.16
25	B	3079	2946	71.69
26	B	3048	2916	29.38
27	B	3031	2900	58.68
28	B	1491	1426	5.97
29	B	1489	1424	10.69
30	B	1443	1380	0.11
31	B	1387	1327	1.40
32	B	1365	1306	1.58
33	B	1304	1247	2.62
34	B	1172	1121	6.09
35	B	1062	1015	4.72
36	B	1023	979	1.27
37	B	939	898	6.55
38	B	896	857	6.46
39	B	738	706	13.85
40	B	663	634	23.10
41	B	455	435	1.14
42	B	158	151	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.122	-0.652	1.297
C2	0.122	0.652	1.297
C3	0.255	1.469	0.045
C4	-0.255	-1.469	0.045
C5	-0.255	0.719	-1.184
C6	0.255	-0.719	-1.184
H7	-0.231	-1.168	2.244
H8	0.231	1.168	2.244
H9	1.306	1.742	-0.097
H10	-1.306	-1.742	-0.097
H11	-0.283	2.413	0.165
H12	0.283	-2.413	0.165
H13	-1.348	0.708	-1.167
H14	1.348	-0.708	-1.167
H15	0.044	1.237	-2.096
H16	-0.044	-1.237	-2.096

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3260	2.4921	1.5019	2.8376	2.5105	1.0837	2.0810	3.1167	2.1294	3.2709	2.1325	3.0699	2.8703	3.8870	3.4443
C2	1.3260		1.5019	2.4921	2.5105	2.8376	2.0810	1.0837	2.1294	3.1167	2.1325	3.2709	2.8703	3.0699	3.4443	3.8870
C3	2.4921	1.5019		2.9828	1.5271	2.5096	3.4681	2.2202	1.0951	3.5737	1.0924	3.8842	2.1491	2.7209	2.1634	3.4636
C4	1.5019	2.4921	2.9828		2.5096	1.5271	2.2202	3.4681	3.5737	1.0951	3.8842	1.0924	2.7209	2.1491	3.4636	2.1634
C5	2.8376	2.5105	1.5271	2.5096		1.5254	3.9127	3.4911	2.1598	2.8886	2.1654	3.4519	1.0935	2.1457	1.0908	2.1684
C6	2.5105	2.8376	2.5096	1.5271	1.5254		3.4911	3.9127	2.8886	2.1598	3.4519	2.1654	2.1457	1.0935	2.1684	1.0908
H7	1.0837	2.0810	3.4681	2.2202	3.9127	3.4911		2.3805	4.0385	2.6389	4.1405	2.4774	4.0496	3.7872	4.9692	4.3446
H8	2.0810	1.0837	2.2202	3.4681	3.4911	3.9127	2.3805		2.6389	4.0385	2.4774	4.1405	3.7872	4.0496	4.3446	4.9692
H9	3.1167	2.1294	1.0951	3.5737	2.1598	2.8886	4.0385	2.6389		4.3548	1.7441	4.2872	3.0431	2.6739	2.4175	3.8335
H10	2.1294	3.1167	3.5737	1.0951	2.8886	2.1598	2.6389	4.0385	4.3548		4.2872	1.7441	2.6739	3.0431	3.8335	2.4175
H11	3.2709	2.1325	1.0924	3.8842	2.1654	3.4519	4.1405	2.4774	1.7441	4.2872		4.8586	2.4120	3.7644	2.5692	4.3000
H12	2.1325	3.2709	3.8842	1.0924	3.4519	2.1654	2.4774	4.1405	4.2872	1.7441	4.8586		3.7644	2.4120	4.3000	2.5692
H13	3.0699	2.8703	2.1491	2.7209	1.0935	2.1457	4.0496	3.7872	3.0431	2.6739	2.4120	3.7644		3.0450	1.7553	2.5187
H14	2.8703	3.0699	2.7209	2.1491	2.1457	1.0935	3.7872	4.0496	2.6739	3.0431	3.7644	2.4120	3.0450		2.5187	1.7553
H15	3.8870	3.4443	2.1634	3.4636	1.0908	2.1684	4.9692	4.3446	2.4175	3.8335	2.5692	4.3000	1.7553	2.5187		2.4756
H16	3.4443	3.8870	3.4636	2.1634	2.1684	1.0908	4.3446	4.9692	3.8335	2.4175	4.3000	2.5692	2.5187	1.7553	2.4756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.469	C1	C2	H8	119.110
C1	C4	C6	111.951	C1	C4	H10	109.154
C1	C4	H12	109.564	C2	C1	C4	123.469
C2	C1	H7	119.110	C2	C3	C5	111.951
C2	C3	H9	109.154	C2	C3	H11	109.564
C3	C2	H8	117.420	C3	C5	C6	110.597
C3	C5	H13	109.061	C3	C5	H15	110.352
C4	C1	H7	117.420	C4	C6	C5	110.597
C4	C6	H14	109.061	C4	C6	H16	110.352
C5	C3	H9	109.813	C5	C3	H11	110.416
C5	C6	H14	108.916	C5	C6	H16	110.864
C6	C4	H10	109.813	C6	C4	H12	110.416
C6	C5	H13	108.916	C6	C5	H15	110.864
H9	C3	H11	105.746	H10	C4	H12	105.746
H13	C5	H15	106.953	H14	C6	H16	106.953

All results from a given calculation for C₆H₁₀ (cyclohexene)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.670
2	C	-0.670
3	C	-0.254
4	C	-0.254
5	C	-0.495
6	C	-0.495
7	H	0.424
8	H	0.424
9	H	0.233
10	H	0.233
11	H	0.266
12	H	0.266
13	H	0.230
14	H	0.230
15	H	0.266
16	H	0.266

	x	y	z	Total
	0.000	0.000	-0.364	0.364
CHELPG
AIM
ESP

	x	y	z
x	8.637	0.511	0.000
y	0.511	11.841	0.000
z	0.000	0.000	10.496

<r²>	153.370
(<r²>)^1/2	12.384

All results from a given calculation for C6H10 (cyclohexene)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀ (cyclohexene)