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	hartrees
Energy at 0K	-232.746019
Energy at 298.15K
HF Energy	-231.905029
Nuclear repulsion energy	218.347659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3217	3050	0.00
2	A_g	3052	2893	0.00
3	A_g	1741	1651	0.00
4	A_g	1493	1415	0.00
5	A_g	1238	1173	0.00
6	A_g	873	828	0.00
7	A_g	540	512	0.00
8	A_u	1185	1123	0.00
9	A_u	895	848	0.00
10	A_u	302	286	0.00
11	B_1g	3192	3026	0.00
12	B_1g	1422	1348	0.00
13	B_1g	1376	1304	0.00
14	B_1g	1064	1009	0.00
15	B_1g	573	543	0.00
16	B_1u	3081	2920	31.98
17	B_1u	1001	949	30.06
18	B_1u	608	576	71.24
19	B_1u	66i	63i	0.79
20	B_2g	3081	2921	0.00
21	B_2g	973	922	0.00
22	B_2g	906	859	0.00
23	B_2g	219	208	0.00
24	B_2u	3215	3048	65.01
25	B_2u	1697	1608	6.91
26	B_2u	1406	1333	0.03
27	B_2u	1188	1126	0.11
28	B_2u	961	911	0.19
29	B_3g	1206	1143	0.00
30	B_3g	701	665	0.00
31	B_3u	3192	3026	12.63
32	B_3u	3054	2895	73.18
33	B_3u	1493	1415	7.05
34	B_3u	1451	1375	0.14
35	B_3u	963	912	0.90
36	B_3u	913	866	9.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.500	0.000	0.000
C2	-1.500	0.000	0.000
C3	-0.668	1.249	0.000
C4	0.668	1.249	0.000
C5	-0.668	-1.249	0.000
C6	0.668	-1.249	0.000
H7	1.204	-2.193	0.000
H8	-1.204	-2.193	0.000
H9	1.204	2.193	0.000
H10	-1.204	2.193	0.000
H11	2.163	0.000	0.873
H12	-2.163	0.000	0.873
H13	2.163	0.000	-0.873
H14	-2.163	0.000	-0.873

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9991	2.5017	1.5008	2.5017	1.5008	2.2131	3.4810	2.2131	3.4810	1.0958	3.7646	1.0958	3.7646
C2	2.9991		1.5008	2.5017	1.5008	2.5017	3.4810	2.2131	3.4810	2.2131	3.7646	1.0958	3.7646	1.0958
C3	2.5017	1.5008		1.3357	2.4986	2.8332	3.9183	3.4840	2.0960	1.0854	3.2145	2.1345	3.2145	2.1345
C4	1.5008	2.5017	1.3357		2.8332	2.4986	3.4840	3.9183	1.0854	2.0960	2.1345	3.2145	2.1345	3.2145
C5	2.5017	1.5008	2.4986	2.8332		1.3357	2.0960	1.0854	3.9183	3.4840	3.2145	2.1345	3.2145	2.1345
C6	1.5008	2.5017	2.8332	2.4986	1.3357		1.0854	2.0960	3.4840	3.9183	2.1345	3.2145	2.1345	3.2145
H7	2.2131	3.4810	3.9183	3.4840	2.0960	1.0854		2.4072	4.3865	5.0036	2.5478	4.1113	2.5478	4.1113
H8	3.4810	2.2131	3.4840	3.9183	1.0854	2.0960	2.4072		5.0036	4.3865	4.1113	2.5478	4.1113	2.5478
H9	2.2131	3.4810	2.0960	1.0854	3.9183	3.4840	4.3865	5.0036		2.4072	2.5478	4.1113	2.5478	4.1113
H10	3.4810	2.2131	1.0854	2.0960	3.4840	3.9183	5.0036	4.3865	2.4072		4.1113	2.5478	4.1113	2.5478
H11	1.0958	3.7646	3.2145	2.1345	3.2145	2.1345	2.5478	4.1113	2.5478	4.1113		4.3251	1.7450	4.6639
H12	3.7646	1.0958	2.1345	3.2145	2.1345	3.2145	4.1113	2.5478	4.1113	2.5478	4.3251		4.6639	1.7450
H13	1.0958	3.7646	3.2145	2.1345	3.2145	2.1345	2.5478	4.1113	2.5478	4.1113	1.7450	4.6639		4.3251
H14	3.7646	1.0958	2.1345	3.2145	2.1345	3.2145	4.1113	2.5478	4.1113	2.5478	4.6639	1.7450	4.3251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.654	C1	C4	H9	116.770
C1	C6	C5	123.654	C1	C6	H7	116.770
C2	C3	C4	123.654	C2	C3	H10	116.770
C2	C5	C6	123.654	C2	C5	H8	116.770
C3	C2	C5	112.692	C3	C2	H12	109.590
C3	C2	H14	109.590	C3	C4	H9	119.576
C4	C1	C6	112.692	C4	C1	H11	109.590
C4	C1	H13	109.590	C4	C3	H10	119.576
C5	C2	H12	109.590	C5	C2	H14	109.590
C5	C6	H7	119.576	C6	C1	H11	109.590
C6	C1	H13	109.590	C6	C5	H8	119.576
H11	C1	H13	105.540	H12	C2	H14	105.540

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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