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	hartrees
Energy at 0K	-39.853996
Energy at 298.15K	-39.865582
Nuclear repulsion energy	127.379915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3048	71.32
2	A	3031	2954	82.95
3	A	3009	2932	1.76
4	A	2975	2899	27.90
5	A	2955	2880	0.50
6	A	1687	1644	4.01
7	A	1526	1487	2.95
8	A	1504	1465	0.16
9	A	1386	1351	0.03
10	A	1368	1333	0.48
11	A	1269	1237	0.70
12	A	1249	1217	0.15
13	A	1162	1132	0.07
14	A	1106	1077	0.05
15	A	1083	1055	0.05
16	A	1002	977	0.00
17	A	903	880	2.29
18	A	832	811	0.88
19	A	811	791	0.18
20	A	497	485	0.08
21	A	392	382	0.02
22	A	274	267	0.06
23	B	3097	3018	16.20
24	B	3039	2961	107.92
25	B	3006	2930	123.20
26	B	2975	2899	24.06
27	B	2955	2880	98.06
28	B	1518	1480	6.32
29	B	1511	1472	8.93
30	B	1419	1382	0.11
31	B	1369	1334	0.43
32	B	1366	1331	3.19
33	B	1290	1257	2.34
34	B	1165	1136	6.72
35	B	1059	1032	2.26
36	B	1014	988	1.76
37	B	942	917	5.54
38	B	875	853	7.10
39	B	734	715	13.61
40	B	661	644	30.42
41	B	457	445	1.34
42	B	161	157	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	-0.678	1.322
C2	0.007	0.678	1.322
C3	0.000	1.521	0.047
C4	0.000	-1.521	0.047
C5	-0.375	0.680	-1.205
C6	0.375	-0.680	-1.205
H7	-0.022	-1.216	2.272
H8	0.022	1.216	2.272
H9	0.994	1.983	-0.093
H10	-0.994	-1.983	-0.093
H11	-0.705	2.360	0.164
H12	0.705	-2.360	0.164
H13	-1.461	0.493	-1.205
H14	1.461	-0.493	-1.205
H15	-0.149	1.245	-2.121
H16	0.149	-1.245	-2.121

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3565	2.5424	1.5284	2.8925	2.5560	1.0921	2.1196	3.1759	2.1630	3.3250	2.1620	3.1421	2.9287	3.9464	3.4931
C2	1.3565		1.5284	2.5424	2.5560	2.8925	2.1196	1.0921	2.1630	3.1759	2.1620	3.3250	2.9287	3.1421	3.4931	3.9464
C3	2.5424	1.5284		3.0429	1.5549	2.5603	3.5279	2.2461	1.1044	3.6451	1.1013	3.9462	2.1822	2.7858	2.1913	3.5179
C4	1.5284	2.5424	3.0429		2.5603	1.5549	2.2461	3.5279	3.6451	1.1044	3.9462	1.1013	2.7858	2.1822	3.5179	2.1913
C5	2.8925	2.5560	1.5549	2.5603		1.5530	3.9765	3.5411	2.1926	2.9510	2.1922	3.5042	1.1020	2.1789	1.0998	2.1948
C6	2.5560	2.8925	2.5603	1.5549	1.5530		3.5411	3.9765	2.9510	2.1926	3.5042	2.1922	2.1789	1.1020	2.1948	1.0998
H7	1.0921	2.1196	3.5279	2.2461	3.9765	3.5411		2.4326	4.1064	2.6698	4.2066	2.5061	4.1333	3.8494	5.0375	4.3971
H8	2.1196	1.0921	2.2461	3.5279	3.5411	3.9765	2.4326		2.6698	4.1064	2.5061	4.2066	3.8494	4.1333	4.3971	5.0375
H9	3.1759	2.1630	1.1044	3.6451	2.1926	2.9510	4.1064	2.6698		4.4357	1.7585	4.3596	3.0794	2.7538	2.4418	3.9042
H10	2.1630	3.1759	3.6451	1.1044	2.9510	2.1926	2.6698	4.1064	4.4357		4.3596	1.7585	2.7538	3.0794	3.9042	2.4418
H11	3.3250	2.1620	1.1013	3.9462	2.1922	3.5042	4.2066	2.5061	1.7585	4.3596		4.9251	2.4358	3.8344	2.6031	4.3523
H12	2.1620	3.3250	3.9462	1.1013	3.5042	2.1922	2.5061	4.2066	4.3596	1.7585	4.9251		3.8344	2.4358	4.3523	2.6031
H13	3.1421	2.9287	2.1822	2.7858	1.1020	2.1789	4.1333	3.8494	3.0794	2.7538	2.4358	3.8344		3.0841	1.7684	2.5396
H14	2.9287	3.1421	2.7858	2.1822	2.1789	1.1020	3.8494	4.1333	2.7538	3.0794	3.8344	2.4358	3.0841		2.5396	1.7684
H15	3.9464	3.4931	2.1913	3.5179	1.0998	2.1948	5.0375	4.3971	2.4418	3.9042	2.6031	4.3523	1.7684	2.5396		2.5069
H16	3.4931	3.9464	3.5179	2.1913	2.1948	1.0998	4.3971	5.0375	3.9042	2.4418	4.3523	2.6031	2.5396	1.7684	2.5069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.477	C1	C2	H8	119.514
C1	C4	C6	111.983	C1	C4	H10	109.422
C1	C4	H12	109.525	C2	C1	C4	123.477
C2	C1	H7	119.514	C2	C3	C5	111.983
C2	C3	H9	109.422	C2	C3	H11	109.525
C3	C2	H8	117.009	C3	C5	C6	110.930
C3	C5	H13	109.254	C3	C5	H15	110.079
C4	C1	H7	117.009	C4	C6	C5	110.930
C4	C6	H14	109.254	C4	C6	H16	110.079
C5	C3	H9	109.917	C5	C3	H11	110.064
C5	C6	H14	109.124	C5	C6	H16	110.492
C6	C4	H10	109.917	C6	C4	H12	110.064
C6	C5	H13	109.124	C6	C5	H15	110.492
H9	C3	H11	105.737	H10	C4	H12	105.737
H13	C5	H15	106.864	H14	C6	H16	106.864

All results from a given calculation for C₆H₁₀ (cyclohexene)

using model chemistry: B3LYP/CEP-121G

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	-0.079
2	C	-0.079
3	C	-0.326
4	C	-0.326
5	C	-0.258
6	C	-0.258
7	H	0.125
8	H	0.125
9	H	0.137
10	H	0.137
11	H	0.139
12	H	0.139
13	H	0.130
14	H	0.130
15	H	0.132
16	H	0.132

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H10 (cyclohexene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₁₀ (cyclohexene)