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	hartrees
Energy at 0K	-234.498137
Energy at 298.15K	-234.509504
HF Energy	-234.498137
Nuclear repulsion energy	234.419330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3055	57.99
2	A	2990	2966	61.00
3	A	2960	2936	3.75
4	A	2944	2921	15.09
5	A	2913	2890	0.03
6	A	1672	1658	3.37
7	A	1491	1479	0.52
8	A	1465	1453	0.09
9	A	1360	1349	2.85
10	A	1346	1335	0.02
11	A	1244	1234	1.04
12	A	1224	1214	0.11
13	A	1135	1126	0.00
14	A	1074	1065	0.00
15	A	1041	1033	0.16
16	A	961	953	0.02
17	A	885	878	0.37
18	A	811	805	0.83
19	A	800	794	0.06
20	A	488	484	0.02
21	A	384	380	0.00
22	A	269	267	0.08
23	B	3056	3032	13.16
24	B	2995	2971	69.75
25	B	2961	2937	113.78
26	B	2947	2923	11.02
27	B	2913	2890	72.02
28	B	1482	1470	2.34
29	B	1471	1459	2.36
30	B	1397	1386	1.75
31	B	1342	1331	3.31
32	B	1328	1317	1.32
33	B	1268	1257	1.19
34	B	1140	1130	3.26
35	B	1023	1014	3.13
36	B	993	985	1.06
37	B	916	909	2.81
38	B	857	851	3.65
39	B	712	706	6.06
40	B	637	632	18.46
41	B	445	441	1.12
42	B	160	158	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.113	-0.665	1.318
C2	0.113	0.665	1.318
C3	0.247	1.495	0.051
C4	-0.247	-1.495	0.051
C5	-0.247	0.733	-1.205
C6	0.247	-0.733	-1.205
H7	-0.213	-1.200	2.271
H8	0.213	1.200	2.271
H9	1.308	1.791	-0.080
H10	-1.308	-1.791	-0.080
H11	-0.307	2.445	0.164
H12	0.307	-2.445	0.164
H13	-1.353	0.741	-1.224
H14	1.353	-0.741	-1.224
H15	0.086	1.254	-2.119
H16	-0.086	-1.254	-2.119

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3482	2.5300	1.5213	2.8876	2.5497	1.0970	2.1188	3.1633	2.1570	3.3222	2.1628	3.1585	2.9358	3.9417	3.4876
C2	1.3482		1.5213	2.5300	2.5497	2.8876	2.1188	1.0970	2.1570	3.1633	2.1628	3.3222	2.9358	3.1585	3.4876	3.9417
C3	2.5300	1.5213		3.0309	1.5499	2.5578	3.5217	2.2397	1.1088	3.6382	1.1057	3.9420	2.1805	2.8016	2.1890	3.5184
C4	1.5213	2.5300	3.0309		2.5578	1.5499	2.2397	3.5217	3.6382	1.1088	3.9420	1.1057	2.8016	2.1805	3.5184	2.1890
C5	2.8876	2.5497	1.5499	2.5578		1.5477	3.9771	3.5368	2.1916	2.9601	2.1926	3.5046	1.1057	2.1762	1.1039	2.1938
C6	2.5497	2.8876	2.5578	1.5499	1.5477		3.5368	3.9771	2.9601	2.1916	3.5046	2.1926	2.1762	1.1057	2.1938	1.1039
H7	1.0970	2.1188	3.5217	2.2397	3.9771	3.5368		2.4371	4.0971	2.6599	4.2105	2.5015	4.1569	3.8568	5.0380	4.3918
H8	2.1188	1.0970	2.2397	3.5217	3.5368	3.9771	2.4371		2.6599	4.0971	2.5015	4.2105	3.8568	4.1569	4.3918	5.0380
H9	3.1633	2.1570	1.1088	3.6382	2.1916	2.9601	4.0971	2.6599		4.4358	1.7596	4.3594	3.0807	2.7791	2.4366	3.9212
H10	2.1570	3.1633	3.6382	1.1088	2.9601	2.1916	2.6599	4.0971	4.4358		4.3594	1.7596	2.7791	3.0807	3.9212	2.4366
H11	3.3222	2.1628	1.1057	3.9420	2.1926	3.5046	4.2105	2.5015	1.7596	4.3594		4.9280	2.4336	3.8516	2.6048	4.3528
H12	2.1628	3.3222	3.9420	1.1057	3.5046	2.1926	2.5015	4.2105	4.3594	1.7596	4.9280		3.8516	2.4336	4.3528	2.6048
H13	3.1585	2.9358	2.1805	2.8016	1.1057	2.1762	4.1569	3.8568	3.0807	2.7791	2.4336	3.8516		3.0855	1.7707	2.5276
H14	2.9358	3.1585	2.8016	2.1805	2.1762	1.1057	3.8568	4.1569	2.7791	3.0807	3.8516	2.4336	3.0855		2.5276	1.7707
H15	3.9417	3.4876	2.1890	3.5184	1.1039	2.1938	5.0380	4.3918	2.4366	3.9212	2.6048	4.3528	1.7707	2.5276		2.5148
H16	3.4876	3.9417	3.5184	2.1890	2.1938	1.1039	4.3918	5.0380	3.9212	2.4366	4.3528	2.6048	2.5276	1.7707	2.5148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.575	C1	C2	H8	119.753
C1	C4	C6	112.237	C1	C4	H10	109.184
C1	C4	H12	109.825	C2	C1	C4	123.575
C2	C1	H7	119.753	C2	C3	C5	112.237
C2	C3	H9	109.184	C2	C3	H11	109.825
C3	C2	H8	116.672	C3	C5	C6	111.326
C3	C5	H13	109.251	C3	C5	H15	110.015
C4	C1	H7	116.672	C4	C6	C5	111.326
C4	C6	H14	109.251	C4	C6	H16	110.015
C5	C3	H9	109.933	C5	C3	H11	110.192
C5	C6	H14	109.062	C5	C6	H16	110.533
C6	C4	H10	109.933	C6	C4	H12	110.192
C6	C5	H13	109.062	C6	C5	H15	110.533
H9	C3	H11	105.230	H10	C4	H12	105.230
H13	C5	H15	106.523	H14	C6	H16	106.523

All results from a given calculation for C₆H₁₀ (cyclohexene)

using model chemistry: BLYP/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	-0.078
2	C	-0.078
3	C	-0.262
4	C	-0.262
5	C	-0.227
6	C	-0.227
7	H	0.092
8	H	0.092
9	H	0.125
10	H	0.125
11	H	0.120
12	H	0.120
13	H	0.118
14	H	0.118
15	H	0.110
16	H	0.110

	x	y	z	Total
	0.000	0.000	-0.245	0.245
CHELPG
AIM
ESP

	x	y	z
x	6.962	0.646	0.000
y	0.646	10.858	0.000
z	0.000	0.000	9.360

<r²>	157.087
(<r²>)^1/2	12.533

All results from a given calculation for C6H10 (cyclohexene)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (cyclohexene)