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	hartrees
Energy at 0K	-232.784144
Energy at 298.15K	-232.792590
HF Energy	-231.873307
Nuclear repulsion energy	217.843034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3204	3035	0.00
2	A_g	3045	2884	0.00
3	A_g	1747	1655	0.00
4	A_g	1507	1428	0.00
5	A_g	1243	1177	0.00
6	A_g	878	832	0.00
7	A_g	540	512	0.00
8	A_u	1236	1170	0.00
9	A_u	957	907	0.00
10	A_u	365	345	0.00
11	B_1g	3181	3012	0.00
12	B_1g	1430	1355	0.00
13	B_1g	1382	1309	0.00
14	B_1g	1075	1018	0.00
15	B_1g	576	546	0.00
16	B_1u	3073	2910	39.28
17	B_1u	1003	950	28.15
18	B_1u	627	594	80.22
19	B_1u	64	61	0.64
20	B_2g	3074	2912	0.00
21	B_2g	992	940	0.00
22	B_2g	954	903	0.00
23	B_2g	338	320	0.00
24	B_2u	3203	3034	71.81
25	B_2u	1703	1613	3.45
26	B_2u	1411	1337	1.06
27	B_2u	1195	1131	0.10
28	B_2u	968	917	0.57
29	B_3g	1243	1177	0.00
30	B_3g	719	681	0.00
31	B_3u	3181	3012	14.56
32	B_3u	3047	2886	71.02
33	B_3u	1510	1430	9.21
34	B_3u	1453	1376	0.43
35	B_3u	970	919	0.73
36	B_3u	922	873	10.33

Atom	x (Å)	y (Å)	z (Å)
C1	1.501	0.000	0.000
C2	-1.501	0.000	0.000
C3	-0.670	1.251	0.000
C4	0.670	1.251	0.000
C5	-0.670	-1.251	0.000
C6	0.670	-1.251	0.000
H7	1.201	-2.201	0.000
H8	-1.201	-2.201	0.000
H9	1.201	2.201	0.000
H10	-1.201	2.201	0.000
H11	2.172	0.000	0.871
H12	-2.172	0.000	0.871
H13	2.172	0.000	-0.871
H14	-2.172	0.000	-0.871

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0029	2.5060	1.5018	2.5060	1.5018	2.2216	3.4854	2.2216	3.4854	1.0992	3.7752	1.0992	3.7752
C2	3.0029		1.5018	2.5060	1.5018	2.5060	3.4854	2.2216	3.4854	2.2216	3.7752	1.0992	3.7752	1.0992
C3	2.5060	1.5018		1.3403	2.5015	2.8379	3.9264	3.4925	2.0986	1.0886	3.2250	2.1397	3.2250	2.1397
C4	1.5018	2.5060	1.3403		2.8379	2.5015	3.4925	3.9264	1.0886	2.0986	2.1397	3.2250	2.1397	3.2250
C5	2.5060	1.5018	2.5015	2.8379		1.3403	2.0986	1.0886	3.9264	3.4925	3.2250	2.1397	3.2250	2.1397
C6	1.5018	2.5060	2.8379	2.5015	1.3403		1.0886	2.0986	3.4925	3.9264	2.1397	3.2250	2.1397	3.2250
H7	2.2216	3.4854	3.9264	3.4925	2.0986	1.0886		2.4018	4.4024	5.0150	2.5587	4.1207	2.5587	4.1207
H8	3.4854	2.2216	3.4925	3.9264	1.0886	2.0986	2.4018		5.0150	4.4024	4.1207	2.5587	4.1207	2.5587
H9	2.2216	3.4854	2.0986	1.0886	3.9264	3.4925	4.4024	5.0150		2.4018	2.5587	4.1207	2.5587	4.1207
H10	3.4854	2.2216	1.0886	2.0986	3.4925	3.9264	5.0150	4.4024	2.4018		4.1207	2.5587	4.1207	2.5587
H11	1.0992	3.7752	3.2250	2.1397	3.2250	2.1397	2.5587	4.1207	2.5587	4.1207		4.3439	1.7420	4.6801
H12	3.7752	1.0992	2.1397	3.2250	2.1397	3.2250	4.1207	2.5587	4.1207	2.5587	4.3439		4.6801	1.7420
H13	1.0992	3.7752	3.2250	2.1397	3.2250	2.1397	2.5587	4.1207	2.5587	4.1207	1.7420	4.6801		4.3439
H14	3.7752	1.0992	2.1397	3.2250	2.1397	3.2250	4.1207	2.5587	4.1207	2.5587	4.6801	1.7420	4.3439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.610	C1	C4	H9	117.210
C1	C6	C5	123.610	C1	C6	H7	117.210
C2	C3	C4	123.610	C2	C3	H10	117.210
C2	C5	C6	123.610	C2	C5	H8	117.210
C3	C2	C5	112.780	C3	C2	H12	109.734
C3	C2	H14	109.734	C3	C4	H9	119.180
C4	C1	C6	112.780	C4	C1	H11	109.734
C4	C1	H13	109.734	C4	C3	H10	119.180
C5	C2	H12	109.734	C5	C2	H14	109.734
C5	C6	H7	119.180	C6	C1	H11	109.734
C6	C1	H13	109.734	C6	C5	H8	119.180
H11	C1	H13	104.824	H12	C2	H14	104.824

All results from a given calculation for C₆H₈ (1,4-Cyclohexadiene)

using model chemistry: MP2=FULL/6-311G*

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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All results from a given calculation for C6H8 (1,4-Cyclohexadiene)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₆H₈ (1,4-Cyclohexadiene)