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	hartrees
Energy at 0K	-39.824954
Energy at 298.15K	-39.836360
Nuclear repulsion energy	128.052293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3049	47.55
2	A	3124	2990	44.50
3	A	3098	2966	2.43
4	A	3073	2942	36.03
5	A	3050	2920	0.45
6	A	1740	1666	4.76
7	A	1493	1429	2.34
8	A	1465	1402	0.07
9	A	1384	1324	0.26
10	A	1374	1315	0.06
11	A	1255	1202	0.53
12	A	1233	1180	0.29
13	A	1142	1093	0.05
14	A	1091	1044	0.04
15	A	1074	1028	0.20
16	A	1001	958	0.00
17	A	930	890	1.78
18	A	840	804	0.04
19	A	807	773	3.11
20	A	476	456	0.09
21	A	383	366	0.01
22	A	270	259	0.10
23	B	3155	3020	9.99
24	B	3133	2999	87.44
25	B	3096	2963	74.83
26	B	3070	2939	25.58
27	B	3051	2920	76.94
28	B	1480	1416	5.55
29	B	1472	1409	10.68
30	B	1409	1349	0.45
31	B	1375	1316	0.34
32	B	1327	1271	2.04
33	B	1279	1224	2.12
34	B	1141	1092	6.84
35	B	1054	1009	4.74
36	B	997	954	2.14
37	B	915	876	6.63
38	B	902	864	9.28
39	B	721	690	21.99
40	B	644	617	28.48
41	B	428	410	1.70
42	B	156	149	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	-0.128	-0.669	1.308
C2	0.128	0.669	1.308
C3	0.265	1.490	0.039
C4	-0.265	-1.490	0.039
C5	-0.265	0.723	-1.187
C6	0.265	-0.723	-1.187
H7	-0.239	-1.192	2.265
H8	0.239	1.192	2.265
H9	1.326	1.762	-0.111
H10	-1.326	-1.762	-0.111
H11	-0.277	2.444	0.159
H12	0.277	-2.444	0.159
H13	-1.368	0.708	-1.164
H14	1.368	-0.708	-1.164
H15	0.038	1.243	-2.111
H16	-0.038	-1.243	-2.111

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3614	2.5346	1.5179	2.8598	2.5259	1.0959	2.1237	3.1674	2.1550	3.3218	2.1537	3.0897	2.8895	3.9205	3.4678
C2	1.3614		1.5179	2.5346	2.5259	2.8598	2.1237	1.0959	2.1550	3.1674	2.1537	3.3218	2.8895	3.0897	3.4678	3.9205
C3	2.5346	1.5179		3.0267	1.5399	2.5296	3.5212	2.2456	1.1059	3.6231	1.1040	3.9361	2.1734	2.7380	2.1757	3.4904
C4	1.5179	2.5346	3.0267		2.5296	1.5399	2.2456	3.5212	3.6231	1.1059	3.9361	1.1040	2.7380	2.1734	3.4904	2.1757
C5	2.8598	2.5259	1.5399	2.5296		1.5397	3.9468	3.5192	2.1836	2.9080	2.1847	3.4834	1.1031	2.1711	1.1029	2.1842
C6	2.5259	2.8598	2.5296	1.5399	1.5397		3.5192	3.9468	2.9080	2.1836	3.4834	2.1847	2.1711	1.1031	2.1842	1.1029
H7	1.0959	2.1237	3.5212	2.2456	3.9468	3.5192		2.4309	4.1005	2.6737	4.2021	2.5042	4.0793	3.8173	5.0148	4.3802
H8	2.1237	1.0959	2.2456	3.5212	3.5192	3.9468	2.4309		2.6737	4.1005	2.5042	4.2021	3.8173	4.0793	4.3802	5.0148
H9	3.1674	2.1550	1.1059	3.6231	2.1836	2.9080	4.1005	2.6737		4.4100	1.7635	4.3430	3.0784	2.6855	2.4348	3.8588
H10	2.1550	3.1674	3.6231	1.1059	2.9080	2.1836	2.6737	4.1005	4.4100		4.3430	1.7635	2.6855	3.0784	3.8588	2.4348
H11	3.3218	2.1537	1.1040	3.9361	2.1847	3.4834	4.2021	2.5042	1.7635	4.3430		4.9199	2.4397	3.7940	2.5868	4.3363
H12	2.1537	3.3218	3.9361	1.1040	3.4834	2.1847	2.5042	4.2021	4.3430	1.7635	4.9199		3.7940	2.4397	4.3363	2.5868
H13	3.0897	2.8895	2.1734	2.7380	1.1031	2.1711	4.0793	3.8173	3.0784	2.6855	2.4397	3.7940		3.0804	1.7771	2.5439
H14	2.8895	3.0897	2.7380	2.1734	2.1711	1.1031	3.8173	4.0793	2.6855	3.0784	3.7940	2.4397	3.0804		2.5439	1.7771
H15	3.9205	3.4678	2.1757	3.4904	1.1029	2.1842	5.0148	4.3802	2.4348	3.8588	2.5868	4.3363	1.7771	2.5439		2.4875
H16	3.4678	3.9205	3.4904	2.1757	2.1842	1.1029	4.3802	5.0148	3.8588	2.4348	4.3363	2.5868	2.5439	1.7771	2.4875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.263	C1	C2	H8	119.203
C1	C4	C6	111.393	C1	C4	H10	109.440
C1	C4	H12	109.442	C2	C1	C4	123.263
C2	C1	H7	119.203	C2	C3	C5	111.393
C2	C3	H9	109.440	C2	C3	H11	109.442
C3	C2	H8	117.533	C3	C5	C6	110.454
C3	C5	H13	109.529	C3	C5	H15	109.718
C4	C1	H7	117.533	C4	C6	C5	110.454
C4	C6	H14	109.529	C4	C6	H16	109.718
C5	C3	H9	110.167	C5	C3	H11	110.360
C5	C6	H14	109.361	C5	C6	H16	110.391
C6	C4	H10	110.167	C6	C4	H12	110.360
C6	C5	H13	109.361	C6	C5	H15	110.391
H9	C3	H11	105.885	H10	C4	H12	105.885
H13	C5	H15	107.328	H14	C6	H16	107.328

All results from a given calculation for C₆H₁₀ (cyclohexene)

using model chemistry: B1B95/CEP-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	-0.419
2	C	-0.419
3	C	-0.173
4	C	-0.173
5	C	-0.256
6	C	-0.256
7	H	0.279
8	H	0.279
9	H	0.127
10	H	0.127
11	H	0.142
12	H	0.142
13	H	0.142
14	H	0.142
15	H	0.158
16	H	0.158

	x	y	z	Total
	0.000	0.000	-0.319	0.319
CHELPG
AIM
ESP

	x	y	z
x	6.836	0.645	0.000
y	0.645	10.588	0.000
z	0.000	0.000	8.955

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H10 (cyclohexene)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (cyclohexene)