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	hartrees
Energy at 0K	-232.728721
Energy at 298.15K	-232.737232
HF Energy	-231.872866
Nuclear repulsion energy	217.089246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3169	3034	0.00
2	A_g	3010	2882	0.00
3	A_g	1764	1689	0.00
4	A_g	1510	1446	0.00
5	A_g	1239	1186	0.00
6	A_g	869	832	0.00
7	A_g	541	518	0.00
8	A_u	1236	1183	0.00
9	A_u	966	925	0.00
10	A_u	368	353	0.00
11	B_1g	3144	3010	0.00
12	B_1g	1435	1373	0.00
13	B_1g	1384	1325	0.00
14	B_1g	1066	1020	0.00
15	B_1g	577	552	0.00
16	B_1u	3030	2901	52.10
17	B_1u	1007	964	30.28
18	B_1u	632	605	72.37
19	B_1u	89	85	0.59
20	B_2g	3031	2901	0.00
21	B_2g	1000	958	0.00
22	B_2g	954	914	0.00
23	B_2g	350	335	0.00
24	B_2u	3166	3031	83.11
25	B_2u	1721	1647	3.37
26	B_2u	1414	1354	0.58
27	B_2u	1194	1143	0.16
28	B_2u	960	919	0.50
29	B_3g	1242	1189	0.00
30	B_3g	723	692	0.00
31	B_3u	3144	3010	20.35
32	B_3u	3011	2883	85.27
33	B_3u	1511	1447	5.82
34	B_3u	1453	1392	0.53
35	B_3u	975	934	1.14
36	B_3u	911	872	8.68

Atom	x (Å)	y (Å)	z (Å)
C1	1.506	0.000	0.000
C2	-1.506	0.000	0.000
C3	-0.670	1.258	0.000
C4	0.670	1.258	0.000
C5	-0.670	-1.258	0.000
C6	0.670	-1.258	0.000
H7	1.207	-2.208	0.000
H8	-1.207	-2.208	0.000
H9	1.207	2.208	0.000
H10	-1.207	2.208	0.000
H11	2.177	0.000	0.874
H12	-2.177	0.000	0.874
H13	2.177	0.000	-0.874
H14	-2.177	0.000	-0.874

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0123	2.5135	1.5103	2.5135	1.5103	2.2279	3.4979	2.2279	3.4979	1.1020	3.7854	1.1020	3.7854
C2	3.0123		1.5103	2.5135	1.5103	2.5135	3.4979	2.2279	3.4979	2.2279	3.7854	1.1020	3.7854	1.1020
C3	2.5135	1.5103		1.3400	2.5154	2.8501	3.9411	3.5068	2.1038	1.0913	3.2329	2.1487	3.2329	2.1487
C4	1.5103	2.5135	1.3400		2.8501	2.5154	3.5068	3.9411	1.0913	2.1038	2.1487	3.2329	2.1487	3.2329
C5	2.5135	1.5103	2.5154	2.8501		1.3400	2.1038	1.0913	3.9411	3.5068	3.2329	2.1487	3.2329	2.1487
C6	1.5103	2.5135	2.8501	2.5154	1.3400		1.0913	2.1038	3.5068	3.9411	2.1487	3.2329	2.1487	3.2329
H7	2.2279	3.4979	3.9411	3.5068	2.1038	1.0913		2.4141	4.4155	5.0323	2.5650	4.1340	2.5650	4.1340
H8	3.4979	2.2279	3.5068	3.9411	1.0913	2.1038	2.4141		5.0323	4.4155	4.1340	2.5650	4.1340	2.5650
H9	2.2279	3.4979	2.1038	1.0913	3.9411	3.5068	4.4155	5.0323		2.4141	2.5650	4.1340	2.5650	4.1340
H10	3.4979	2.2279	1.0913	2.1038	3.5068	3.9411	5.0323	4.4155	2.4141		4.1340	2.5650	4.1340	2.5650
H11	1.1020	3.7854	3.2329	2.1487	3.2329	2.1487	2.5650	4.1340	2.5650	4.1340		4.3538	1.7487	4.6919
H12	3.7854	1.1020	2.1487	3.2329	2.1487	3.2329	4.1340	2.5650	4.1340	2.5650	4.3538		4.6919	1.7487
H13	1.1020	3.7854	3.2329	2.1487	3.2329	2.1487	2.5650	4.1340	2.5650	4.1340	1.7487	4.6919		4.3538
H14	3.7854	1.1020	2.1487	3.2329	2.1487	3.2329	4.1340	2.5650	4.1340	2.5650	4.6919	1.7487	4.3538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.617	C1	C4	H9	116.905
C1	C6	C5	123.617	C1	C6	H7	116.905
C2	C3	C4	123.617	C2	C3	H10	116.905
C2	C5	C6	123.617	C2	C5	H8	116.905
C3	C2	C5	112.767	C3	C2	H12	109.693
C3	C2	H14	109.693	C3	C4	H9	119.478
C4	C1	C6	112.767	C4	C1	H11	109.693
C4	C1	H13	109.693	C4	C3	H10	119.478
C5	C2	H12	109.693	C5	C2	H14	109.693
C5	C6	H7	119.478	C6	C1	H11	109.693
C6	C1	H13	109.693	C6	C5	H8	119.478
H11	C1	H13	105.012	H12	C2	H14	105.012

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

using model chemistry: QCISD/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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Number	Element	Mulliken
1	C	-0.434
2	C	-0.434
3	C	-0.207
4	C	-0.207
5	C	-0.207
6	C	-0.207
7	H	0.206
8	H	0.206
9	H	0.206
10	H	0.206
11	H	0.218
12	H	0.218
13	H	0.218
14	H	0.218

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: QCISD/6-311G*

States and conformations

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