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	hartrees
Energy at 0K	-234.576808
Energy at 298.15K	-234.588264
HF Energy	-234.576808
Nuclear repulsion energy	236.602707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	3053	48.11
2	A	3013	2967	63.02
3	A	2983	2937	0.86
4	A	2960	2914	17.01
5	A	2936	2891	0.21
6	A	1669	1644	5.99
7	A	1469	1447	2.21
8	A	1441	1419	0.02
9	A	1352	1331	0.10
10	A	1338	1317	0.28
11	A	1243	1224	0.54
12	A	1223	1204	0.02
13	A	1133	1116	0.07
14	A	1073	1057	0.00
15	A	1051	1035	0.11
16	A	972	957	0.00
17	A	893	880	1.06
18	A	811	799	0.16
19	A	806	794	0.73
20	A	493	486	0.02
21	A	388	382	0.01
22	A	271	267	0.05
23	B	3077	3030	12.37
24	B	3016	2969	59.95
25	B	2983	2938	105.38
26	B	2965	2920	18.38
27	B	2936	2891	69.91
28	B	1462	1440	4.74
29	B	1447	1425	7.81
30	B	1393	1371	0.21
31	B	1335	1315	1.29
32	B	1325	1305	1.89
33	B	1268	1249	1.95
34	B	1137	1120	5.71
35	B	1028	1012	4.71
36	B	999	984	1.37
37	B	912	898	5.20
38	B	865	852	6.02
39	B	714	703	8.62
40	B	637	627	26.39
41	B	449	442	1.21
42	B	156	154	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	-0.122	-0.657	1.303
C2	0.122	0.657	1.303
C3	0.253	1.477	0.047
C4	-0.253	-1.477	0.047
C5	-0.253	0.723	-1.190
C6	0.253	-0.723	-1.190
H7	-0.230	-1.181	2.252
H8	0.230	1.181	2.252
H9	1.307	1.764	-0.093
H10	-1.307	-1.764	-0.093
H11	-0.292	2.423	0.165
H12	0.292	-2.423	0.165
H13	-1.351	0.716	-1.180
H14	1.351	-0.716	-1.180
H15	0.054	1.243	-2.104
H16	-0.054	-1.243	-2.104

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3372	2.5052	1.5058	2.8521	2.5213	1.0891	2.0984	3.1391	2.1397	3.2879	2.1406	3.0924	2.8878	3.9046	3.4572
C2	1.3372		1.5058	2.5052	2.5213	2.8521	2.0984	1.0891	2.1397	3.1391	2.1406	3.2879	2.8878	3.0924	3.4572	3.9046
C3	2.5052	1.5058		2.9979	1.5344	2.5239	3.4874	2.2249	1.1012	3.6000	1.0979	3.9020	2.1587	2.7428	2.1725	3.4810
C4	1.5058	2.5052	2.9979		2.5239	1.5344	2.2249	3.4874	3.6000	1.1012	3.9020	1.0979	2.7428	2.1587	3.4810	2.1725
C5	2.8521	2.5213	1.5344	2.5239		1.5322	3.9329	3.5050	2.1727	2.9148	2.1737	3.4681	1.0982	2.1557	1.0956	2.1769
C6	2.5213	2.8521	2.5239	1.5344	1.5322		3.5050	3.9329	2.9148	2.1727	3.4681	2.1737	2.1557	1.0982	2.1769	1.0956
H7	1.0891	2.0984	3.4874	2.2249	3.9329	3.5050		2.4061	4.0661	2.6458	4.1646	2.4837	4.0785	3.8070	4.9924	4.3594
H8	2.0984	1.0891	2.2249	3.4874	3.5050	3.9329	2.4061		2.6458	4.0661	2.4837	4.1646	3.8070	4.0785	4.3594	4.9924
H9	3.1391	2.1397	1.1012	3.6000	2.1727	2.9148	4.0661	2.6458		4.3909	1.7495	4.3153	3.0575	2.7078	2.4257	3.8644
H10	2.1397	3.1391	3.6000	1.1012	2.9148	2.1727	2.6458	4.0661	4.3909		4.3153	1.7495	2.7078	3.0575	3.8644	2.4257
H11	3.2879	2.1406	1.0979	3.9020	2.1737	3.4681	4.1646	2.4837	1.7495	4.3153		4.8804	2.4172	3.7899	2.5807	4.3171
H12	2.1406	3.2879	3.9020	1.0979	3.4681	2.1737	2.4837	4.1646	4.3153	1.7495	4.8804		3.7899	2.4172	4.3171	2.5807
H13	3.0924	2.8878	2.1587	2.7428	1.0982	2.1557	4.0785	3.8070	3.0575	2.7078	2.4172	3.7899		3.0590	1.7625	2.5244
H14	2.8878	3.0924	2.7428	2.1587	2.1557	1.0982	3.8070	4.0785	2.7078	3.0575	3.7899	2.4172	3.0590		2.5244	1.7625
H15	3.9046	3.4572	2.1725	3.4810	1.0956	2.1769	4.9924	4.3594	2.4257	3.8644	2.5807	4.3171	1.7625	2.5244		2.4875
H16	3.4572	3.9046	3.4810	2.1725	2.1769	1.0956	4.3594	4.9924	3.8644	2.4257	4.3171	2.5807	2.5244	1.7625	2.4875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.459	C1	C2	H8	119.387
C1	C4	C6	112.060	C1	C4	H10	109.342
C1	C4	H12	109.611	C2	C1	C4	123.459
C2	C1	H7	119.387	C2	C3	C5	112.060
C2	C3	H9	109.342	C2	C3	H11	109.611
C3	C2	H8	117.153	C3	C5	C6	110.780
C3	C5	H13	109.044	C3	C5	H15	110.273
C4	C1	H7	117.153	C4	C6	C5	110.780
C4	C6	H14	109.044	C4	C6	H16	110.273
C5	C3	H9	109.961	C5	C3	H11	110.238
C5	C6	H14	108.953	C5	C6	H16	110.775
C6	C4	H10	109.961	C6	C4	H12	110.238
C6	C5	H13	108.953	C6	C5	H15	110.775
H9	C3	H11	105.412	H10	C4	H12	105.412
H13	C5	H15	106.912	H14	C6	H16	106.912

All results from a given calculation for C₆H₁₀ (cyclohexene)

using model chemistry: B97D3/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	-0.467
2	C	-0.467
3	C	0.056
4	C	0.056
5	C	-0.147
6	C	-0.147
7	H	0.214
8	H	0.214
9	H	0.121
10	H	0.121
11	H	0.082
12	H	0.082
13	H	0.093
14	H	0.093
15	H	0.047
16	H	0.047

	x	y	z	Total
	0.000	0.000	-0.381	0.381
CHELPG
AIM
ESP

	x	y	z
x	8.968	0.556	0.000
y	0.556	12.434	0.000
z	0.000	0.000	11.079

<r²>	154.889
(<r²>)^1/2	12.445

All results from a given calculation for C6H10 (cyclohexene)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀ (cyclohexene)