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	hartrees
Energy at 0K	-234.671998
Energy at 298.15K	-234.683565
Nuclear repulsion energy	235.958974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3068	39.72
2	A	3069	2978	55.88
3	A	3043	2953	0.90
4	A	3017	2928	17.27
5	A	2996	2907	0.06
6	A	1713	1663	5.22
7	A	1486	1442	2.33
8	A	1458	1415	0.11
9	A	1370	1330	0.02
10	A	1360	1320	0.30
11	A	1259	1221	0.64
12	A	1238	1201	0.05
13	A	1149	1115	0.10
14	A	1088	1056	0.00
15	A	1073	1041	0.07
16	A	985	956	0.00
17	A	911	884	1.09
18	A	829	804	0.04
19	A	818	794	0.80
20	A	502	487	0.02
21	A	401	389	0.02
22	A	277	269	0.04
23	B	3138	3045	9.67
24	B	3073	2982	58.78
25	B	3043	2953	89.99
26	B	3022	2933	20.06
27	B	2996	2907	64.73
28	B	1474	1431	4.86
29	B	1466	1423	8.66
30	B	1412	1370	0.02
31	B	1361	1320	1.51
32	B	1336	1297	1.31
33	B	1279	1241	2.53
34	B	1150	1116	5.91
35	B	1046	1015	4.96
36	B	1011	981	1.18
37	B	925	897	5.82
38	B	883	857	5.74
39	B	724	702	9.22
40	B	647	628	27.01
41	B	458	444	1.13
42	B	167	162	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.670	1.306
C2	0.009	0.670	1.306
C3	0.000	1.504	0.048
C4	0.000	-1.504	0.048
C5	-0.367	0.674	-1.193
C6	0.367	-0.674	-1.193
H7	-0.026	-1.205	2.260
H8	0.026	1.205	2.260
H9	0.991	1.973	-0.088
H10	-0.991	-1.973	-0.088
H11	-0.707	2.340	0.166
H12	0.707	-2.340	0.166
H13	-1.454	0.492	-1.196
H14	1.454	-0.492	-1.196
H15	-0.136	1.238	-2.108
H16	0.136	-1.238	-2.108

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3402	2.5120	1.5096	2.8595	2.5267	1.0934	2.1036	3.1510	2.1459	3.2937	2.1451	3.1143	2.9040	3.9130	3.4637
C2	1.3402		1.5096	2.5120	2.5267	2.8595	2.1036	1.0934	2.1459	3.1510	2.1451	3.2937	2.9040	3.1143	3.4637	3.9130
C3	2.5120	1.5096		3.0079	1.5368	2.5328	3.4972	2.2324	1.1045	3.6178	1.1014	3.9106	2.1646	2.7647	2.1759	3.4906
C4	1.5096	2.5120	3.0079		2.5328	1.5368	2.2324	3.4972	3.6178	1.1045	3.9106	1.1014	2.7647	2.1646	3.4906	2.1759
C5	2.8595	2.5267	1.5368	2.5328		1.5344	3.9450	3.5148	2.1795	2.9348	2.1770	3.4762	1.1019	2.1617	1.0997	2.1788
C6	2.5267	2.8595	2.5328	1.5368	1.5344		3.5148	3.9450	2.9348	2.1795	3.4762	2.1770	2.1617	1.1019	2.1788	1.0997
H7	1.0934	2.1036	3.4972	2.2324	3.9450	3.5148		2.4097	4.0795	2.6524	4.1729	2.4918	4.1063	3.8264	5.0055	4.3706
H8	2.1036	1.0934	2.2324	3.4972	3.5148	3.9450	2.4097		2.6524	4.0795	2.4918	4.1729	3.8264	4.1063	4.3706	5.0055
H9	3.1510	2.1459	1.1045	3.6178	2.1795	2.9348	4.0795	2.6524		4.4153	1.7553	4.3301	3.0654	2.7416	2.4265	3.8884
H10	2.1459	3.1510	3.6178	1.1045	2.9348	2.1795	2.6524	4.0795	4.4153		4.3301	1.7553	2.7416	3.0654	3.8884	2.4265
H11	3.2937	2.1451	1.1014	3.9106	2.1770	3.4762	4.1729	2.4918	1.7553	4.3301		4.8895	2.4150	3.8138	2.5905	4.3231
H12	2.1451	3.2937	3.9106	1.1014	3.4762	2.1770	2.4918	4.1729	4.3301	1.7553	4.8895		3.8138	2.4150	4.3231	2.5905
H13	3.1143	2.9040	2.1646	2.7647	1.1019	2.1617	4.1063	3.8264	3.0654	2.7416	2.4150	3.8138		3.0692	1.7672	2.5204
H14	2.9040	3.1143	2.7647	2.1646	2.1617	1.1019	3.8264	4.1063	2.7416	3.0654	3.8138	2.4150	3.0692		2.5204	1.7672
H15	3.9130	3.4637	2.1759	3.4906	1.0997	2.1788	5.0055	4.3706	2.4265	3.8884	2.5905	4.3231	1.7672	2.5204		2.4917
H16	3.4637	3.9130	3.4906	2.1759	2.1788	1.0997	4.3706	5.0055	3.8884	2.4265	4.3231	2.5905	2.5204	1.7672	2.4917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.522	C1	C2	H8	119.275
C1	C4	C6	112.068	C1	C4	H10	109.372
C1	C4	H12	109.486	C2	C1	C4	123.522
C2	C1	H7	119.275	C2	C3	C5	112.068
C2	C3	H9	109.372	C2	C3	H11	109.486
C3	C2	H8	117.202	C3	C5	C6	111.113
C3	C5	H13	109.118	C3	C5	H15	110.131
C4	C1	H7	117.202	C4	C6	C5	111.113
C4	C6	H14	109.118	C4	C6	H16	110.131
C5	C3	H9	110.132	C5	C3	H11	110.120
C5	C6	H14	109.064	C5	C6	H16	110.526
C6	C4	H10	110.132	C6	C4	H12	110.120
C6	C5	H13	109.064	C6	C5	H15	110.526
H9	C3	H11	105.447	H10	C4	H12	105.447
H13	C5	H15	106.774	H14	C6	H16	106.774

All results from a given calculation for (cyclohexene)

using model chemistry: B3LYP/aug-cc-pVDZ

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	0.464
2	C	0.464
3	C	0.756
4	C	0.756
5	C	0.976
6	C	0.976
7	H	-0.718
8	H	-0.718
9	H	-0.314
10	H	-0.314
11	H	-0.313
12	H	-0.313
13	H	-0.497
14	H	-0.497
15	H	-0.353
16	H	-0.353

<r²>	0.000
(<r²>)^1/2	0.000