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	hartrees
Energy at 0K	-232.672129
Energy at 298.15K	-232.680553
HF Energy	-231.873144
Nuclear repulsion energy	217.625625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3201	3042	0.00
2	A_g	3043	2892	0.00
3	A_g	1743	1656	0.00
4	A_g	1507	1432	0.00
5	A_g	1241	1179	0.00
6	A_g	875	832	0.00
7	A_g	539	512	0.00
8	A_u	1234	1173	0.00
9	A_u	954	907	0.00
10	A_u	363	345	0.00
11	B_1g	3177	3019	0.00
12	B_1g	1427	1356	0.00
13	B_1g	1381	1312	0.00
14	B_1g	1072	1019	0.00
15	B_1g	575	546	0.00
16	B_1u	3071	2918	40.01
17	B_1u	1002	952	28.24
18	B_1u	626	595	80.04
19	B_1u	60	57	0.63
20	B_2g	3072	2919	0.00
21	B_2g	991	941	0.00
22	B_2g	951	904	0.00
23	B_2g	335	319	0.00
24	B_2u	3200	3041	72.61
25	B_2u	1699	1614	3.50
26	B_2u	1408	1338	0.95
27	B_2u	1192	1133	0.09
28	B_2u	965	917	0.54
29	B_3g	1241	1179	0.00
30	B_3g	717	681	0.00
31	B_3u	3177	3019	14.81
32	B_3u	3045	2894	71.72
33	B_3u	1509	1434	8.79
34	B_3u	1451	1379	0.39
35	B_3u	968	920	0.75
36	B_3u	918	873	10.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.502	0.000	0.000
C2	-1.502	0.000	0.000
C3	-0.670	1.253	0.000
C4	0.670	1.253	0.000
C5	-0.670	-1.253	0.000
C6	0.670	-1.253	0.000
H7	1.206	-2.201	0.000
H8	-1.206	-2.201	0.000
H9	1.206	2.201	0.000
H10	-1.206	2.201	0.000
H11	2.173	0.000	0.871
H12	-2.173	0.000	0.871
H13	2.173	0.000	-0.871
H14	-2.173	0.000	-0.871

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0047	2.5082	1.5039	2.5082	1.5039	2.2214	3.4899	2.2214	3.4899	1.0996	3.7774	1.0996	3.7774
C2	3.0047		1.5039	2.5082	1.5039	2.5082	3.4899	2.2214	3.4899	2.2214	3.7774	1.0996	3.7774	1.0996
C3	2.5082	1.5039		1.3410	2.5058	2.8421	3.9310	3.4956	2.1023	1.0891	3.2273	2.1417	3.2273	2.1417
C4	1.5039	2.5082	1.3410		2.8421	2.5058	3.4956	3.9310	1.0891	2.1023	2.1417	3.2273	2.1417	3.2273
C5	2.5082	1.5039	2.5058	2.8421		1.3410	2.1023	1.0891	3.9310	3.4956	3.2273	2.1417	3.2273	2.1417
C6	1.5039	2.5082	2.8421	2.5058	1.3410		1.0891	2.1023	3.4956	3.9310	2.1417	3.2273	2.1417	3.2273
H7	2.2214	3.4899	3.9310	3.4956	2.1023	1.0891		2.4113	4.4030	5.0200	2.5577	4.1258	2.5577	4.1258
H8	3.4899	2.2214	3.4956	3.9310	1.0891	2.1023	2.4113		5.0200	4.4030	4.1258	2.5577	4.1258	2.5577
H9	2.2214	3.4899	2.1023	1.0891	3.9310	3.4956	4.4030	5.0200		2.4113	2.5577	4.1258	2.5577	4.1258
H10	3.4899	2.2214	1.0891	2.1023	3.4956	3.9310	5.0200	4.4030	2.4113		4.1258	2.5577	4.1258	2.5577
H11	1.0996	3.7774	3.2273	2.1417	3.2273	2.1417	2.5577	4.1258	2.5577	4.1258		4.3464	1.7426	4.6827
H12	3.7774	1.0996	2.1417	3.2273	2.1417	3.2273	4.1258	2.5577	4.1258	2.5577	4.3464		4.6827	1.7426
H13	1.0996	3.7774	3.2273	2.1417	3.2273	2.1417	2.5577	4.1258	2.5577	4.1258	1.7426	4.6827		4.3464
H14	3.7774	1.0996	2.1417	3.2273	2.1417	3.2273	4.1258	2.5577	4.1258	2.5577	4.6827	1.7426	4.3464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.581	C1	C4	H9	116.988
C1	C6	C5	123.581	C1	C6	H7	116.988
C2	C3	C4	123.581	C2	C3	H10	116.988
C2	C5	C6	123.581	C2	C5	H8	116.988
C3	C2	C5	112.838	C3	C2	H12	109.721
C3	C2	H14	109.721	C3	C4	H9	119.431
C4	C1	C6	112.838	C4	C1	H11	109.721
C4	C1	H13	109.721	C4	C3	H10	119.431
C5	C2	H12	109.721	C5	C2	H14	109.721
C5	C6	H7	119.431	C6	C1	H11	109.721
C6	C1	H13	109.721	C6	C5	H8	119.431
H11	C1	H13	104.809	H12	C2	H14	104.809

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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