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	hartrees
Energy at 0K	-234.735942
Energy at 298.15K	-234.747533
HF Energy	-234.735942
Nuclear repulsion energy	237.003529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3048	37.94
2	A	3054	2955	57.43
3	A	3029	2930	0.42
4	A	3005	2908	12.74
5	A	2986	2889	0.16
6	A	1710	1655	5.20
7	A	1502	1453	2.47
8	A	1476	1428	0.02
9	A	1387	1342	0.02
10	A	1371	1326	0.30
11	A	1271	1229	0.60
12	A	1250	1209	0.02
13	A	1161	1123	0.10
14	A	1101	1065	0.00
15	A	1070	1036	0.11
16	A	1008	975	0.00
17	A	909	880	1.15
18	A	828	801	0.54
19	A	821	795	0.33
20	A	503	487	0.02
21	A	402	389	0.02
22	A	275	266	0.04
23	B	3127	3025	9.76
24	B	3056	2957	54.63
25	B	3029	2931	92.01
26	B	3012	2914	18.63
27	B	2985	2888	55.71
28	B	1494	1445	4.99
29	B	1482	1434	8.55
30	B	1426	1380	0.06
31	B	1370	1326	1.43
32	B	1360	1316	1.70
33	B	1295	1253	2.36
34	B	1164	1126	5.82
35	B	1047	1013	4.38
36	B	1019	986	1.51
37	B	936	905	5.74
38	B	880	852	5.87
39	B	732	708	10.30
40	B	656	635	25.49
41	B	457	443	1.16
42	B	166	160	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.118	-0.655	1.303
C2	0.118	0.655	1.303
C3	0.250	1.478	0.048
C4	-0.250	-1.478	0.048
C5	-0.250	0.724	-1.190
C6	0.250	-0.724	-1.190
H7	-0.223	-1.178	2.247
H8	0.223	1.178	2.247
H9	1.299	1.766	-0.086
H10	-1.299	-1.766	-0.086
H11	-0.299	2.415	0.167
H12	0.299	-2.415	0.167
H13	-1.344	0.723	-1.192
H14	1.344	-0.723	-1.192
H15	0.066	1.240	-2.099
H16	-0.066	-1.240	-2.099

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3303	2.5016	1.5068	2.8517	2.5211	1.0847	2.0896	3.1297	2.1350	3.2782	2.1364	3.1020	2.8921	3.8979	3.4521
C2	1.3303		1.5068	2.5016	2.5211	2.8517	2.0896	1.0847	2.1350	3.1297	2.1364	3.2782	2.8921	3.1020	3.4521	3.8979
C3	2.5016	1.5068		2.9975	1.5333	2.5256	3.4805	2.2199	1.0959	3.5966	1.0930	3.8951	2.1553	2.7524	2.1676	3.4773
C4	1.5068	2.5016	2.9975		2.5256	1.5333	2.2199	3.4805	3.5966	1.0959	3.8951	1.0930	2.7524	2.1553	3.4773	2.1676
C5	2.8517	2.5211	1.5333	2.5256		1.5312	3.9284	3.4993	2.1685	2.9180	2.1692	3.4635	1.0937	2.1522	1.0916	2.1712
C6	2.5211	2.8517	2.5256	1.5333	1.5312		3.4993	3.9284	2.9180	2.1685	3.4635	2.1692	2.1522	1.0937	2.1712	1.0916
H7	1.0847	2.0896	3.4805	2.2199	3.9284	3.4993		2.3979	4.0528	2.6361	4.1526	2.4759	4.0861	3.8060	4.9816	4.3493
H8	2.0896	1.0847	2.2199	3.4805	3.4993	3.9284	2.3979		2.6361	4.0528	2.4759	4.1526	3.8060	4.0861	4.3493	4.9816
H9	3.1297	2.1350	1.0959	3.5966	2.1685	2.9180	4.0528	2.6361		4.3836	1.7437	4.3060	3.0480	2.7233	2.4180	3.8656
H10	2.1350	3.1297	3.5966	1.0959	2.9180	2.1685	2.6361	4.0528	4.3836		4.3060	1.7437	2.7233	3.0480	3.8656	2.4180
H11	3.2782	2.1364	1.0930	3.8951	2.1692	3.4635	4.1526	2.4759	1.7437	4.3060		4.8673	2.4082	3.7939	2.5786	4.3065
H12	2.1364	3.2782	3.8951	1.0930	3.4635	2.1692	2.4759	4.1526	4.3060	1.7437	4.8673		3.7939	2.4082	4.3065	2.5786
H13	3.1020	2.8921	2.1553	2.7524	1.0937	2.1522	4.0861	3.8060	3.0480	2.7233	2.4082	3.7939		3.0515	1.7538	2.5115
H14	2.8921	3.1020	2.7524	2.1553	2.1522	1.0937	3.8060	4.0861	2.7233	3.0480	3.7939	2.4082	3.0515		2.5115	1.7538
H15	3.8979	3.4521	2.1676	3.4773	1.0916	2.1712	4.9816	4.3493	2.4180	3.8656	2.5786	4.3065	1.7538	2.5115		2.4828
H16	3.4521	3.8979	3.4773	2.1676	2.1712	1.0916	4.3493	4.9816	3.8656	2.4180	4.3065	2.5786	2.5115	1.7538	2.4828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.585	C1	C2	H8	119.476
C1	C4	C6	112.045	C1	C4	H10	109.218
C1	C4	H12	109.494	C2	C1	C4	123.585
C2	C1	H7	119.476	C2	C3	C5	112.045
C2	C3	H9	109.218	C2	C3	H11	109.494
C3	C2	H8	116.939	C3	C5	C6	111.006
C3	C5	H13	109.111	C3	C5	H15	110.204
C4	C1	H7	116.939	C4	C6	C5	111.006
C4	C6	H14	109.111	C4	C6	H16	110.204
C5	C3	H9	110.017	C5	C3	H11	110.243
C5	C6	H14	109.016	C5	C6	H16	110.635
C6	C4	H10	110.017	C6	C4	H12	110.243
C6	C5	H13	109.016	C6	C5	H15	110.635
H9	C3	H11	105.616	H10	C4	H12	105.616
H13	C5	H15	106.755	H14	C6	H16	106.755

All results from a given calculation for C₆H₁₀ (cyclohexene)

using model chemistry: B3LYPultrafine/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	-0.495
2	C	-0.495
3	C	-0.112
4	C	-0.112
5	C	-0.292
6	C	-0.292
7	H	0.296
8	H	0.296
9	H	0.149
10	H	0.149
11	H	0.162
12	H	0.162
13	H	0.141
14	H	0.141
15	H	0.151
16	H	0.151

	x	y	z	Total
	0.000	0.000	-0.368	0.368
CHELPG
AIM
ESP

	x	y	z
x	8.739	0.526	0.000
y	0.526	12.107	0.000
z	0.000	0.000	10.737

<r²>	154.670
(<r²>)^1/2	12.437

All results from a given calculation for C6H10 (cyclohexene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀ (cyclohexene)