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	hartrees
Energy at 0K	-232.655453
Energy at 298.15K	-232.663979
HF Energy	-231.845661
Nuclear repulsion energy	218.099408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3257	3050	0.00
2	A_g	3084	2888	0.00
3	A_g	1773	1660	0.00
4	A_g	1530	1433	0.00
5	A_g	1254	1174	0.00
6	A_g	884	828	0.00
7	A_g	544	509	0.00
8	A_u	1238	1159	0.00
9	A_u	987	924	0.00
10	A_u	366	343	0.00
11	B_1g	3234	3028	0.00
12	B_1g	1446	1354	0.00
13	B_1g	1397	1308	0.00
14	B_1g	1082	1014	0.00
15	B_1g	579	542	0.00
16	B_1u	3116	2918	45.54
17	B_1u	1025	960	20.41
18	B_1u	639	599	54.58
19	B_1u	80	75	0.66
20	B_2g	3117	2919	0.00
21	B_2g	1008	944	0.00
22	B_2g	982	920	0.00
23	B_2g	349	326	0.00
24	B_2u	3256	3049	71.91
25	B_2u	1729	1619	4.55
26	B_2u	1428	1337	0.03
27	B_2u	1202	1126	0.05
28	B_2u	976	914	0.04
29	B_3g	1247	1168	0.00
30	B_3g	731	685	0.00
31	B_3u	3234	3028	12.54
32	B_3u	3086	2890	73.36
33	B_3u	1532	1435	2.52
34	B_3u	1473	1380	0.00
35	B_3u	977	915	0.49
36	B_3u	930	871	7.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.501	0.000	0.000
C2	-1.501	0.000	0.000
C3	-0.670	1.249	0.000
C4	0.670	1.249	0.000
C5	-0.670	-1.249	0.000
C6	0.670	-1.249	0.000
H7	1.201	-2.195	0.000
H8	-1.201	-2.195	0.000
H9	1.201	2.195	0.000
H10	-1.201	2.195	0.000
H11	2.169	0.000	0.869
H12	-2.169	0.000	0.869
H13	2.169	0.000	-0.869
H14	-2.169	0.000	-0.869

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0019	2.5047	1.5006	2.5047	1.5006	2.2154	3.4808	2.2154	3.4808	1.0963	3.7716	1.0963	3.7716
C2	3.0019		1.5006	2.5047	1.5006	2.5047	3.4808	2.2154	3.4808	2.2154	3.7716	1.0963	3.7716	1.0963
C3	2.5047	1.5006		1.3398	2.4989	2.8354	3.9195	3.4851	2.0958	1.0843	3.2213	2.1364	3.2213	2.1364
C4	1.5006	2.5047	1.3398		2.8354	2.4989	3.4851	3.9195	1.0843	2.0958	2.1364	3.2213	2.1364	3.2213
C5	2.5047	1.5006	2.4989	2.8354		1.3398	2.0958	1.0843	3.9195	3.4851	3.2213	2.1364	3.2213	2.1364
C6	1.5006	2.5047	2.8354	2.4989	1.3398		1.0843	2.0958	3.4851	3.9195	2.1364	3.2213	2.1364	3.2213
H7	2.2154	3.4808	3.9195	3.4851	2.0958	1.0843		2.4011	4.3899	5.0037	2.5517	4.1144	2.5517	4.1144
H8	3.4808	2.2154	3.4851	3.9195	1.0843	2.0958	2.4011		5.0037	4.3899	4.1144	2.5517	4.1144	2.5517
H9	2.2154	3.4808	2.0958	1.0843	3.9195	3.4851	4.3899	5.0037		2.4011	2.5517	4.1144	2.5517	4.1144
H10	3.4808	2.2154	1.0843	2.0958	3.4851	3.9195	5.0037	4.3899	2.4011		4.1144	2.5517	4.1144	2.5517
H11	1.0963	3.7716	3.2213	2.1364	3.2213	2.1364	2.5517	4.1144	2.5517	4.1144		4.3383	1.7381	4.6736
H12	3.7716	1.0963	2.1364	3.2213	2.1364	3.2213	4.1144	2.5517	4.1144	2.5517	4.3383		4.6736	1.7381
H13	1.0963	3.7716	3.2213	2.1364	3.2213	2.1364	2.5517	4.1144	2.5517	4.1144	1.7381	4.6736		4.3383
H14	3.7716	1.0963	2.1364	3.2213	2.1364	3.2213	4.1144	2.5517	4.1144	2.5517	4.6736	1.7381	4.3383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.629	C1	C4	H9	117.066
C1	C6	C5	123.629	C1	C6	H7	117.066
C2	C3	C4	123.629	C2	C3	H10	117.066
C2	C5	C6	123.629	C2	C5	H8	117.066
C3	C2	C5	112.742	C3	C2	H12	109.730
C3	C2	H14	109.730	C3	C4	H9	119.304
C4	C1	C6	112.742	C4	C1	H11	109.730
C4	C1	H13	109.730	C4	C3	H10	119.304
C5	C2	H12	109.730	C5	C2	H14	109.730
C5	C6	H7	119.304	C6	C1	H11	109.730
C6	C1	H13	109.730	C6	C5	H8	119.304
H11	C1	H13	104.885	H12	C2	H14	104.885

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

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

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