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	hartrees
Energy at 0K	-233.105335
Energy at 298.15K	-233.117290
HF Energy	-233.105335
Nuclear repulsion energy	237.969984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3305	2996	43.61
2	A	3192	2893	81.98
3	A	3176	2878	0.05
4	A	3145	2850	13.61
5	A	3136	2842	0.08
6	A	1855	1681	4.13
7	A	1627	1475	1.13
8	A	1600	1450	0.18
9	A	1511	1369	0.25
10	A	1499	1359	0.06
11	A	1373	1244	0.86
12	A	1347	1221	0.00
13	A	1256	1139	0.17
14	A	1203	1091	0.04
15	A	1141	1034	0.09
16	A	1115	1011	0.00
17	A	962	872	1.28
18	A	892	808	0.59
19	A	869	788	0.00
20	A	536	486	0.00
21	A	435	395	0.02
22	A	297	270	0.02
23	B	3279	2972	14.40
24	B	3195	2896	93.69
25	B	3174	2877	118.23
26	B	3149	2854	23.53
27	B	3135	2842	67.04
28	B	1614	1463	3.36
29	B	1607	1456	4.97
30	B	1542	1397	0.23
31	B	1503	1362	2.56
32	B	1470	1332	1.76
33	B	1397	1266	3.30
34	B	1257	1139	8.50
35	B	1110	1006	2.69
36	B	1100	997	2.54
37	B	1017	921	7.84
38	B	933	845	4.36
39	B	794	720	16.93
40	B	711	644	21.91
41	B	486	441	0.95
42	B	183	166	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.117	-0.646	1.299
C2	0.117	0.646	1.299
C3	0.253	1.468	0.045
C4	-0.253	-1.468	0.045
C5	-0.253	0.719	-1.186
C6	0.253	-0.719	-1.186
H7	-0.222	-1.157	2.239
H8	0.222	1.157	2.239
H9	1.296	1.745	-0.090
H10	-1.296	-1.745	-0.090
H11	-0.286	2.403	0.165
H12	0.286	-2.403	0.165
H13	-1.339	0.712	-1.175
H14	1.339	-0.712	-1.175
H15	0.048	1.235	-2.090
H16	-0.048	-1.235	-2.090

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3141	2.4861	1.5049	2.8383	2.5129	1.0749	2.0619	3.1056	2.1270	3.2576	2.1291	3.0751	2.8710	3.8799	3.4405
C2	1.3141		1.5049	2.4861	2.5129	2.8383	2.0619	1.0749	2.1270	3.1056	2.1291	3.2576	2.8710	3.0751	3.4405	3.8799
C3	2.4861	1.5049		2.9800	1.5271	2.5104	3.4539	2.2157	1.0876	3.5695	1.0852	3.8731	2.1432	2.7247	2.1580	3.4585
C4	1.5049	2.4861	2.9800		2.5104	1.5271	2.2157	3.4539	3.5695	1.0876	3.8731	1.0852	2.7247	2.1432	3.4585	2.1580
C5	2.8383	2.5129	1.5271	2.5104		1.5251	3.9050	3.4848	2.1564	2.8914	2.1583	3.4441	1.0860	2.1409	1.0839	2.1636
C6	2.5129	2.8383	2.5104	1.5271	1.5251		3.4848	3.9050	2.8914	2.1564	3.4441	2.1583	2.1409	1.0860	2.1636	1.0839
H7	1.0749	2.0619	3.4539	2.2157	3.9050	3.4848		2.3563	4.0186	2.6313	4.1204	2.4721	4.0490	3.7796	4.9535	4.3333
H8	2.0619	1.0749	2.2157	3.4539	3.4848	3.9050	2.3563		2.6313	4.0186	2.4721	4.1204	3.7796	4.0490	4.3333	4.9535
H9	3.1056	2.1270	1.0876	3.5695	2.1564	2.8914	4.0186	2.6313		4.3468	1.7324	4.2763	3.0305	2.6862	2.4119	3.8324
H10	2.1270	3.1056	3.5695	1.0876	2.8914	2.1564	2.6313	4.0186	4.3468		4.2763	1.7324	2.6862	3.0305	3.8324	2.4119
H11	3.2576	2.1291	1.0852	3.8731	2.1583	3.4441	4.1204	2.4721	1.7324	4.2763		4.8394	2.3999	3.7601	2.5612	4.2869
H12	2.1291	3.2576	3.8731	1.0852	3.4441	2.1583	2.4721	4.1204	4.2763	1.7324	4.8394		3.7601	2.3999	4.2869	2.5612
H13	3.0751	2.8710	2.1432	2.7247	1.0860	2.1409	4.0490	3.7796	3.0305	2.6862	2.3999	3.7601		3.0330	1.7420	2.5096
H14	2.8710	3.0751	2.7247	2.1432	2.1409	1.0860	3.7796	4.0490	2.6862	3.0305	3.7601	2.3999	3.0330		2.5096	1.7420
H15	3.8799	3.4405	2.1580	3.4585	1.0839	2.1636	4.9535	4.3333	2.4119	3.8324	2.5612	4.2869	1.7420	2.5096		2.4725
H16	3.4405	3.8799	3.4585	2.1580	2.1636	1.0839	4.3333	4.9535	3.8324	2.4119	4.2869	2.5612	2.5096	1.7420	2.4725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.604	C1	C2	H8	118.995
C1	C4	C6	111.944	C1	C4	H10	109.198
C1	C4	H12	109.507	C2	C1	C4	123.604
C2	C1	H7	118.995	C2	C3	C5	111.944
C2	C3	H9	109.198	C2	C3	H11	109.507
C3	C2	H8	117.401	C3	C5	C6	110.668
C3	C5	H13	109.031	C3	C5	H15	110.329
C4	C1	H7	117.401	C4	C6	C5	110.668
C4	C6	H14	109.031	C4	C6	H16	110.329
C5	C3	H9	109.980	C5	C3	H11	110.276
C5	C6	H14	108.994	C5	C6	H16	110.918
C6	C4	H10	109.980	C6	C4	H12	110.276
C6	C5	H13	108.994	C6	C5	H15	110.918
H9	C3	H11	105.742	H10	C4	H12	105.742
H13	C5	H15	106.797	H14	C6	H16	106.797

All results from a given calculation for C₆H₁₀ (cyclohexene)

using model chemistry: HF/Def2TZVPP

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	-0.156
2	C	-0.156
3	C	-0.003
4	C	-0.003
5	C	-0.089
6	C	-0.089
7	H	0.070
8	H	0.070
9	H	0.040
10	H	0.040
11	H	0.050
12	H	0.050
13	H	0.038
14	H	0.038
15	H	0.050
16	H	0.050

	x	y	z	Total
	0.000	0.000	-0.326	0.326
CHELPG
AIM
ESP

	x	y	z
x	7.928	0.525	0.000
y	0.525	11.280	0.000
z	0.000	0.000	9.645

<r²>	153.533
(<r²>)^1/2	12.391

All results from a given calculation for C6H10 (cyclohexene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₀ (cyclohexene)