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	hartrees
Energy at 0K	-232.279750
Energy at 298.15K	-232.288267
HF Energy	-231.740311
Nuclear repulsion energy	215.536503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3187	3028	0.00
2	A_g	3018	2867	0.00
3	A_g	1730	1644	0.00
4	A_g	1561	1483	0.00
5	A_g	1278	1214	0.00
6	A_g	859	816	0.00
7	A_g	554	527	0.00
8	A_u	1241	1179	0.00
9	A_u	986	937	0.00
10	A_u	369	350	0.00
11	B_1g	3157	2999	0.00
12	B_1g	1439	1367	0.00
13	B_1g	1408	1338	0.00
14	B_1g	1092	1038	0.00
15	B_1g	588	559	0.00
16	B_1u	3041	2889	60.10
17	B_1u	1056	1004	19.84
18	B_1u	653	621	72.16
19	B_1u	49	46	0.53
20	B_2g	3041	2889	0.00
21	B_2g	1047	995	0.00
22	B_2g	976	928	0.00
23	B_2g	364	346	0.00
24	B_2u	3183	3024	98.52
25	B_2u	1694	1609	2.75
26	B_2u	1416	1346	0.69
27	B_2u	1230	1168	0.14
28	B_2u	957	909	0.29
29	B_3g	1250	1187	0.00
30	B_3g	737	700	0.00
31	B_3u	3158	3000	21.52
32	B_3u	3019	2869	78.22
33	B_3u	1567	1489	3.21
34	B_3u	1479	1405	0.02
35	B_3u	997	947	0.37
36	B_3u	907	861	7.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.522	0.000	0.000
C2	-1.522	0.000	0.000
C3	-0.677	1.265	0.000
C4	0.677	1.265	0.000
C5	-0.677	-1.265	0.000
C6	0.677	-1.265	0.000
H7	1.217	-2.215	0.000
H8	-1.217	-2.215	0.000
H9	1.217	2.215	0.000
H10	-1.217	2.215	0.000
H11	2.193	0.000	0.878
H12	-2.193	0.000	0.878
H13	2.193	0.000	-0.878
H14	-2.193	0.000	-0.878

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0438	2.5370	1.5216	2.5370	1.5216	2.2363	3.5227	2.2363	3.5227	1.1052	3.8172	1.1052	3.8172
C2	3.0438		1.5216	2.5370	1.5216	2.5370	3.5227	2.2363	3.5227	2.2363	3.8172	1.1052	3.8172	1.1052
C3	2.5370	1.5216		1.3540	2.5309	2.8703	3.9627	3.5225	2.1188	1.0927	3.2571	2.1611	3.2571	2.1611
C4	1.5216	2.5370	1.3540		2.8703	2.5309	3.5225	3.9627	1.0927	2.1188	2.1611	3.2571	2.1611	3.2571
C5	2.5370	1.5216	2.5309	2.8703		1.3540	2.1188	1.0927	3.9627	3.5225	3.2571	2.1611	3.2571	2.1611
C6	1.5216	2.5370	2.8703	2.5309	1.3540		1.0927	2.1188	3.5225	3.9627	2.1611	3.2571	2.1611	3.2571
H7	2.2363	3.5227	3.9627	3.5225	2.1188	1.0927		2.4339	4.4308	5.0552	2.5752	4.1600	2.5752	4.1600
H8	3.5227	2.2363	3.5225	3.9627	1.0927	2.1188	2.4339		5.0552	4.4308	4.1600	2.5752	4.1600	2.5752
H9	2.2363	3.5227	2.1188	1.0927	3.9627	3.5225	4.4308	5.0552		2.4339	2.5752	4.1600	2.5752	4.1600
H10	3.5227	2.2363	1.0927	2.1188	3.5225	3.9627	5.0552	4.4308	2.4339		4.1600	2.5752	4.1600	2.5752
H11	1.1052	3.8172	3.2571	2.1611	3.2571	2.1611	2.5752	4.1600	2.5752	4.1600		4.3857	1.7566	4.7244
H12	3.8172	1.1052	2.1611	3.2571	2.1611	3.2571	4.1600	2.5752	4.1600	2.5752	4.3857		4.7244	1.7566
H13	1.1052	3.8172	3.2571	2.1611	3.2571	2.1611	2.5752	4.1600	2.5752	4.1600	1.7566	4.7244		4.3857
H14	3.8172	1.1052	2.1611	3.2571	2.1611	3.2571	4.1600	2.5752	4.1600	2.5752	4.7244	1.7566	4.3857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.730	C1	C4	H9	116.655
C1	C6	C5	123.730	C1	C6	H7	116.655
C2	C3	C4	123.730	C2	C3	H10	116.655
C2	C5	C6	123.730	C2	C5	H8	116.655
C3	C2	C5	112.539	C3	C2	H12	109.699
C3	C2	H14	109.699	C3	C4	H9	119.614
C4	C1	C6	112.539	C4	C1	H11	109.699
C4	C1	H13	109.699	C4	C3	H10	119.614
C5	C2	H12	109.699	C5	C2	H14	109.699
C5	C6	H7	119.614	C6	C1	H11	109.699
C6	C1	H13	109.699	C6	C5	H8	119.614
H11	C1	H13	105.248	H12	C2	H14	105.248

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

using model chemistry: MP2=FULL/6-31G

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=FULL/6-31G

States and conformations

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