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	hartrees
Energy at 0K	-234.358431
Energy at 298.15K	-234.370002
HF Energy	-234.358431
Nuclear repulsion energy	237.156899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3041	42.70
2	A	3113	2958	45.68
3	A	3083	2930	0.95
4	A	3058	2906	18.29
5	A	3034	2883	0.01
6	A	1761	1674	2.48
7	A	1525	1450	1.72
8	A	1497	1423	0.06
9	A	1404	1334	0.18
10	A	1398	1329	0.29
11	A	1286	1222	0.63
12	A	1264	1201	0.23
13	A	1172	1114	0.02
14	A	1107	1052	0.00
15	A	1101	1046	0.10
16	A	1007	956	0.01
17	A	935	889	0.79
18	A	852	809	0.00
19	A	831	790	1.43
20	A	502	477	0.03
21	A	400	380	0.01
22	A	278	265	0.09
23	B	3177	3019	8.70
24	B	3117	2962	50.90
25	B	3083	2930	79.83
26	B	3062	2910	14.10
27	B	3034	2884	63.35
28	B	1514	1439	5.10
29	B	1505	1430	6.92
30	B	1440	1368	0.02
31	B	1397	1328	1.76
32	B	1361	1293	1.56
33	B	1309	1244	1.97
34	B	1172	1114	4.45
35	B	1070	1017	4.26
36	B	1025	974	1.10
37	B	942	895	3.94
38	B	910	864	5.41
39	B	736	699	9.60
40	B	657	624	23.35
41	B	453	431	1.44
42	B	168	160	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.122	-0.656	1.298
C2	0.122	0.656	1.298
C3	0.254	1.474	0.045
C4	-0.254	-1.474	0.045
C5	-0.254	0.720	-1.183
C6	0.254	-0.720	-1.183
H7	-0.230	-1.180	2.247
H8	0.230	1.180	2.247
H9	1.308	1.761	-0.096
H10	-1.308	-1.761	-0.096
H11	-0.292	2.420	0.162
H12	0.292	-2.420	0.162
H13	-1.353	0.712	-1.172
H14	1.353	-0.712	-1.172
H15	0.049	1.239	-2.100
H16	-0.049	-1.239	-2.100

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3351	2.5002	1.5024	2.8406	2.5108	1.0895	2.0971	3.1358	2.1380	3.2841	2.1391	3.0801	2.8777	3.8951	3.4488
C2	1.3351		1.5024	2.5002	2.5108	2.8406	2.0971	1.0895	2.1380	3.1358	2.1391	3.2841	2.8777	3.0801	3.4488	3.8951
C3	2.5002	1.5024		2.9917	1.5282	2.5143	3.4830	2.2221	1.1016	3.5949	1.0986	3.8963	2.1549	2.7324	2.1676	3.4721
C4	1.5024	2.5002	2.9917		2.5143	1.5282	2.2221	3.4830	3.5949	1.1016	3.8963	1.0986	2.7324	2.1549	3.4721	2.1676
C5	2.8406	2.5108	1.5282	2.5143		1.5266	3.9218	3.4951	2.1690	2.9060	2.1683	3.4593	1.0989	2.1520	1.0965	2.1727
C6	2.5108	2.8406	2.5143	1.5282	1.5266		3.4951	3.9218	2.9060	2.1690	3.4593	2.1683	2.1520	1.0989	2.1727	1.0965
H7	1.0895	2.0971	3.4830	2.2221	3.9218	3.4951		2.4051	4.0631	2.6443	4.1615	2.4821	4.0659	3.7970	4.9833	4.3517
H8	2.0971	1.0895	2.2221	3.4830	3.4951	3.9218	2.4051		2.6443	4.0631	2.4821	4.1615	3.7970	4.0659	4.3517	4.9833
H9	3.1358	2.1380	1.1016	3.5949	2.1690	2.9060	4.0631	2.6443		4.3868	1.7500	4.3102	3.0557	2.6964	2.4230	3.8544
H10	2.1380	3.1358	3.5949	1.1016	2.9060	2.1690	2.6443	4.0631	4.3868		4.3102	1.7500	2.6964	3.0557	3.8544	2.4230
H11	3.2841	2.1391	1.0986	3.8963	2.1683	3.4593	4.1615	2.4821	1.7500	4.3102		4.8755	2.4129	3.7806	2.5742	4.3088
H12	2.1391	3.2841	3.8963	1.0986	3.4593	2.1683	2.4821	4.1615	4.3102	1.7500	4.8755		3.7806	2.4129	4.3088	2.5742
H13	3.0801	2.8777	2.1549	2.7324	1.0989	2.1520	4.0659	3.7970	3.0557	2.6964	2.4129	3.7806		3.0571	1.7623	2.5232
H14	2.8777	3.0801	2.7324	2.1549	2.1520	1.0989	3.7970	4.0659	2.6964	3.0557	3.7806	2.4129	3.0571		2.5232	1.7623
H15	3.8951	3.4488	2.1676	3.4721	1.0965	2.1727	4.9833	4.3517	2.4230	3.8544	2.5742	4.3088	1.7623	2.5232		2.4805
H16	3.4488	3.8951	3.4721	2.1676	2.1727	1.0965	4.3517	4.9833	3.8544	2.4230	4.3088	2.5742	2.5232	1.7623	2.4805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.450	C1	C2	H8	119.407
C1	C4	C6	111.882	C1	C4	H10	109.416
C1	C4	H12	109.680	C2	C1	C4	123.450
C2	C1	H7	119.407	C2	C3	C5	111.882
C2	C3	H9	109.416	C2	C3	H11	109.680
C3	C2	H8	117.142	C3	C5	C6	110.785
C3	C5	H13	109.126	C3	C5	H15	110.256
C4	C1	H7	117.142	C4	C6	C5	110.785
C4	C6	H14	109.126	C4	C6	H16	110.256
C5	C3	H9	110.075	C5	C3	H11	110.195
C5	C6	H14	109.011	C5	C6	H16	110.773
C6	C4	H10	110.075	C6	C4	H12	110.195
C6	C5	H13	109.011	C6	C5	H15	110.773
H9	C3	H11	105.389	H10	C4	H12	105.389
H13	C5	H15	106.784	H14	C6	H16	106.784

All results from a given calculation for C₆H₁₀ (cyclohexene)

using model chemistry: PBE1PBE/6-31G*

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	-0.141
2	C	-0.141
3	C	-0.362
4	C	-0.362
5	C	-0.332
6	C	-0.332
7	H	0.154
8	H	0.154
9	H	0.175
10	H	0.175
11	H	0.173
12	H	0.173
13	H	0.168
14	H	0.168
15	H	0.164
16	H	0.164

	x	y	z	Total
	0.000	0.000	-0.239	0.239
CHELPG
AIM
ESP

	x	y	z
x	6.816	0.642	0.000
y	0.642	10.517	0.000
z	0.000	0.000	8.968

<r²>	153.530
(<r²>)^1/2	12.391

All results from a given calculation for C6H10 (cyclohexene)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (cyclohexene)