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	hartrees
Energy at 0K	-38.249446
Energy at 298.15K	-38.257887
HF Energy	-37.536301
Nuclear repulsion energy	113.051743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3206	3043	0.00
2	A_g	3060	2905	0.00
3	A_g	1746	1657	0.00
4	A_g	1503	1427	0.00
5	A_g	1221	1159	0.00
6	A_g	872	828	0.00
7	A_g	526	500	0.00
8	A_u	1227	1165	0.00
9	A_u	967	918	0.00
10	A_u	353	335	0.00
11	B_1g	3167	3007	0.00
12	B_1g	1435	1363	0.00
13	B_1g	1358	1290	0.00
14	B_1g	1067	1013	0.00
15	B_1g	555	527	0.00
16	B_1u	3107	2950	58.16
17	B_1u	1007	956	41.69
18	B_1u	642	610	102.54
19	B_1u	91	87	0.91
20	B_2g	3108	2950	0.00
21	B_2g	983	933	0.00
22	B_2g	953	904	0.00
23	B_2g	353	335	0.00
24	B_2u	3203	3041	86.10
25	B_2u	1706	1619	6.54
26	B_2u	1412	1341	0.03
27	B_2u	1172	1113	0.05
28	B_2u	965	916	0.40
29	B_3g	1240	1178	0.00
30	B_3g	736	699	0.00
31	B_3u	3167	3007	17.87
32	B_3u	3061	2906	84.45
33	B_3u	1504	1428	6.96
34	B_3u	1433	1360	0.70
35	B_3u	947	899	0.86
36	B_3u	920	873	10.87

Atom	x (Å)	y (Å)	z (Å)
C1	1.529	0.000	0.000
C2	-1.529	0.000	0.000
C3	-0.685	1.266	0.000
C4	0.685	1.266	0.000
C5	-0.685	-1.266	0.000
C6	0.685	-1.266	0.000
H7	1.218	-2.226	0.000
H8	-1.218	-2.226	0.000
H9	1.218	2.226	0.000
H10	-1.218	2.226	0.000
H11	2.199	0.000	0.884
H12	-2.199	0.000	0.884
H13	2.199	0.000	-0.884
H14	-2.199	0.000	-0.884

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0572	2.5503	1.5210	2.5503	1.5210	2.2480	3.5359	2.2480	3.5359	1.1089	3.8306	1.1089	3.8306
C2	3.0572		1.5210	2.5503	1.5210	2.5503	3.5359	2.2480	3.5359	2.2480	3.8306	1.1089	3.8306	1.1089
C3	2.5503	1.5210		1.3708	2.5318	2.8791	3.9776	3.5328	2.1323	1.0985	3.2713	2.1618	3.2713	2.1618
C4	1.5210	2.5503	1.3708		2.8791	2.5318	3.5328	3.9776	1.0985	2.1323	2.1618	3.2713	2.1618	3.2713
C5	2.5503	1.5210	2.5318	2.8791		1.3708	2.1323	1.0985	3.9776	3.5328	3.2713	2.1618	3.2713	2.1618
C6	1.5210	2.5503	2.8791	2.5318	1.3708		1.0985	2.1323	3.5328	3.9776	2.1618	3.2713	2.1618	3.2713
H7	2.2480	3.5359	3.9776	3.5328	2.1323	1.0985		2.4367	4.4530	5.0760	2.5882	4.1730	2.5882	4.1730
H8	3.5359	2.2480	3.5328	3.9776	1.0985	2.1323	2.4367		5.0760	4.4530	4.1730	2.5882	4.1730	2.5882
H9	2.2480	3.5359	2.1323	1.0985	3.9776	3.5328	4.4530	5.0760		2.4367	2.5882	4.1730	2.5882	4.1730
H10	3.5359	2.2480	1.0985	2.1323	3.5328	3.9776	5.0760	4.4530	2.4367		4.1730	2.5882	4.1730	2.5882
H11	1.1089	3.8306	3.2713	2.1618	3.2713	2.1618	2.5882	4.1730	2.5882	4.1730		4.3974	1.7671	4.7392
H12	3.8306	1.1089	2.1618	3.2713	2.1618	3.2713	4.1730	2.5882	4.1730	2.5882	4.3974		4.7392	1.7671
H13	1.1089	3.8306	3.2713	2.1618	3.2713	2.1618	2.5882	4.1730	2.5882	4.1730	1.7671	4.7392		4.3974
H14	3.8306	1.1089	2.1618	3.2713	2.1618	3.2713	4.1730	2.5882	4.1730	2.5882	4.7392	1.7671	4.3974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.667	C1	C4	H9	117.309
C1	C6	C5	123.667	C1	C6	H7	117.309
C2	C3	C4	123.667	C2	C3	H10	117.309
C2	C5	C6	123.667	C2	C5	H8	117.309
C3	C2	C5	112.666	C3	C2	H12	109.573
C3	C2	H14	109.573	C3	C4	H9	119.023
C4	C1	C6	112.666	C4	C1	H11	109.573
C4	C1	H13	109.573	C4	C3	H10	119.023
C5	C2	H12	109.573	C5	C2	H14	109.573
C5	C6	H7	119.023	C6	C1	H11	109.573
C6	C1	H13	109.573	C6	C5	H8	119.023
H11	C1	H13	105.643	H12	C2	H14	105.643

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

using model chemistry: MP2/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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All results from a given calculation for C6H8 (1,4-Cyclohexadiene)

using model chemistry: MP2/CEP-31G*

States and conformations

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