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	hartrees
Energy at 0K	-233.320842
Energy at 298.15K	-233.332500
Nuclear repulsion energy	236.668555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3056	35.05
2	A	3121	2979	33.64
3	A	3094	2954	1.83
4	A	3071	2931	16.54
5	A	3048	2910	0.13
6	A	1748	1668	0.98
7	A	1551	1481	3.41
8	A	1528	1459	0.53
9	A	1414	1349	2.16
10	A	1399	1335	0.41
11	A	1318	1259	0.14
12	A	1292	1233	0.06
13	A	1203	1148	0.16
14	A	1123	1072	0.16
15	A	1090	1040	0.15
16	A	1030	983	0.00
17	A	919	877	2.16
18	A	846	808	1.40
19	A	834	796	0.91
20	A	511	487	0.08
21	A	402	384	0.01
22	A	282	269	0.12
23	B	3175	3031	5.87
24	B	3130	2988	41.94
25	B	3093	2953	57.14
26	B	3072	2933	8.25
27	B	3048	2910	45.00
28	B	1547	1476	9.55
29	B	1536	1466	11.24
30	B	1458	1392	0.05
31	B	1406	1342	3.07
32	B	1387	1324	1.81
33	B	1339	1279	1.37
34	B	1212	1157	4.70
35	B	1075	1026	2.15
36	B	1044	997	2.27
37	B	957	914	5.01
38	B	889	849	6.80
39	B	746	713	12.93
40	B	670	640	35.99
41	B	463	442	2.16
42	B	162	155	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.666	1.302
C2	0.010	0.666	1.302
C3	0.000	1.501	0.043
C4	0.000	-1.501	0.043
C5	-0.391	0.662	-1.185
C6	0.391	-0.662	-1.185
H7	-0.028	-1.205	2.245
H8	0.028	1.205	2.245
H9	0.996	1.941	-0.112
H10	-0.996	-1.941	-0.112
H11	-0.700	2.338	0.164
H12	0.700	-2.338	0.164
H13	-1.465	0.443	-1.146
H14	1.465	-0.443	-1.146
H15	-0.195	1.226	-2.104
H16	0.195	-1.226	-2.104

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3329	2.5065	1.5105	2.8450	2.5190	1.0871	2.0966	3.1322	2.1442	3.2859	2.1429	3.0566	2.8667	3.9003	3.4571
C2	1.3329		1.5105	2.5065	2.5190	2.8450	2.0966	1.0871	2.1442	3.1322	2.1429	3.2859	2.8667	3.0566	3.4571	3.9003
C3	2.5065	1.5105		3.0022	1.5381	2.5177	3.4896	2.2226	1.1001	3.5872	1.0976	3.9042	2.1636	2.7095	2.1728	3.4761
C4	1.5105	2.5065	3.0022		2.5177	1.5381	2.2226	3.4896	3.5872	1.1001	3.9042	1.0976	2.7095	2.1636	3.4761	2.1728
C5	2.8450	2.5190	1.5381	2.5177		1.5370	3.9228	3.4988	2.1711	2.8801	2.1738	3.4652	1.0973	2.1606	1.0956	2.1796
C6	2.5190	2.8450	2.5177	1.5381	1.5370		3.4988	3.9228	2.8801	2.1711	3.4652	2.1738	2.1606	1.0973	2.1796	1.0956
H7	1.0871	2.0966	3.4896	2.2226	3.9228	3.4988		2.4113	4.0631	2.6527	4.1641	2.4791	4.0359	3.7836	4.9855	4.3550
H8	2.0966	1.0871	2.2226	3.4896	3.4988	3.9228	2.4113		2.6527	4.0631	2.4791	4.1641	3.7836	4.0359	4.3550	4.9855
H9	3.1322	2.1442	1.1001	3.5872	2.1711	2.8801	4.0631	2.6527		4.3643	1.7634	4.2985	3.0619	2.6412	2.4285	3.8266
H10	2.1442	3.1322	3.5872	1.1001	2.8801	2.1711	2.6527	4.0631	4.3643		4.2985	1.7634	2.6412	3.0619	3.8266	2.4285
H11	3.2859	2.1429	1.0976	3.9042	2.1738	3.4652	4.1641	2.4791	1.7634	4.2985		4.8809	2.4276	3.7602	2.5753	4.3180
H12	2.1429	3.2859	3.9042	1.0976	3.4652	2.1738	2.4791	4.1641	4.2985	1.7634	4.8809		3.7602	2.4276	4.3180	2.5753
H13	3.0566	2.8667	2.1636	2.7095	1.0973	2.1606	4.0359	3.7836	3.0619	2.6412	2.4276	3.7602		3.0620	1.7732	2.5416
H14	2.8667	3.0566	2.7095	2.1636	2.1606	1.0973	3.7836	4.0359	2.6412	3.0619	3.7602	2.4276	3.0620		2.5416	1.7732
H15	3.9003	3.4571	2.1728	3.4761	1.0956	2.1796	4.9855	4.3550	2.4285	3.8266	2.5753	4.3180	1.7732	2.5416		2.4831
H16	3.4571	3.9003	3.4761	2.1728	2.1796	1.0956	4.3550	4.9855	3.8266	2.4285	4.3180	2.5753	2.5416	1.7732	2.4831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.538	C1	C2	H8	119.734
C1	C4	C6	111.435	C1	C4	H10	109.434
C1	C4	H12	109.484	C2	C1	C4	123.538
C2	C1	H7	119.734	C2	C3	C5	111.435
C2	C3	H9	109.434	C2	C3	H11	109.484
C3	C2	H8	116.727	C3	C5	C6	109.917
C3	C5	H13	109.222	C3	C5	H15	110.040
C4	C1	H7	116.727	C4	C6	C5	109.917
C4	C6	H14	109.222	C4	C6	H16	110.040
C5	C3	H9	109.650	C5	C3	H11	110.002
C5	C6	H14	109.057	C5	C6	H16	110.648
C6	C4	H10	109.650	C6	C4	H12	110.002
C6	C5	H13	109.057	C6	C5	H15	110.648
H9	C3	H11	106.720	H10	C4	H12	106.720
H13	C5	H15	107.913	H14	C6	H16	107.913

All results from a given calculation for C₆H₁₀ (cyclohexene)

using model chemistry: mPW1PW91/3-21G

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	-0.188
2	C	-0.188
3	C	-0.477
4	C	-0.477
5	C	-0.428
6	C	-0.428
7	H	0.208
8	H	0.208
9	H	0.227
10	H	0.227
11	H	0.224
12	H	0.224
13	H	0.220
14	H	0.220
15	H	0.214
16	H	0.214

<r²>	153.925
(<r²>)^1/2	12.407

All results from a given calculation for C6H10 (cyclohexene)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₆H₁₀ (cyclohexene)