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	hartrees
Energy at 0K	-232.497951
Energy at 298.15K	-232.506768
HF Energy	-231.833308
Nuclear repulsion energy	218.763373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3298	3053	0.00
2	A_g	3125	2893	0.00
3	A_g	1873	1734	0.00
4	A_g	1580	1463	0.00
5	A_g	1298	1202	0.00
6	A_g	905	838	0.00
7	A_g	564	522	0.00
8	A_u	1290	1195	0.00
9	A_u	1058	980	0.00
10	A_u	398	368	0.00
11	B_1g	3272	3029	0.00
12	B_1g	1505	1393	0.00
13	B_1g	1450	1342	0.00
14	B_1g	1108	1026	0.00
15	B_1g	602	557	0.00
16	B_1u	3147	2913	57.79
17	B_1u	1067	988	28.02
18	B_1u	674	624	60.55
19	B_1u	119	110	0.63
20	B_2g	3147	2913	0.00
21	B_2g	1084	1004	0.00
22	B_2g	1023	947	0.00
23	B_2g	403	373	0.00
24	B_2u	3295	3050	79.28
25	B_2u	1828	1692	3.63
26	B_2u	1484	1374	0.03
27	B_2u	1249	1156	0.09
28	B_2u	1003	928	0.25
29	B_3g	1295	1199	0.00
30	B_3g	773	715	0.00
31	B_3u	3272	3030	17.75
32	B_3u	3126	2894	85.44
33	B_3u	1581	1464	2.62
34	B_3u	1523	1410	0.32
35	B_3u	1020	945	1.08
36	B_3u	948	878	7.89

Atom	x (Å)	y (Å)	z (Å)
C1	1.495	0.000	0.000
C2	-1.495	0.000	0.000
C3	-0.663	1.249	0.000
C4	0.663	1.249	0.000
C5	-0.663	-1.249	0.000
C6	0.663	-1.249	0.000
H7	1.198	-2.190	0.000
H8	-1.198	-2.190	0.000
H9	1.198	2.190	0.000
H10	-1.198	2.190	0.000
H11	2.161	0.000	0.868
H12	-2.161	0.000	0.868
H13	2.161	0.000	-0.868
H14	-2.161	0.000	-0.868

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9898	2.4932	1.5010	2.4932	1.5010	2.2105	3.4711	2.2105	3.4711	1.0944	3.7579	1.0944	3.7579
C2	2.9898		1.5010	2.4932	1.5010	2.4932	3.4711	2.2105	3.4711	2.2105	3.7579	1.0944	3.7579	1.0944
C3	2.4932	1.5010		1.3255	2.4983	2.8281	3.9105	3.4810	2.0850	1.0827	3.2077	2.1353	3.2077	2.1353
C4	1.5010	2.4932	1.3255		2.8281	2.4983	3.4810	3.9105	1.0827	2.0850	2.1353	3.2077	2.1353	3.2077
C5	2.4932	1.5010	2.4983	2.8281		1.3255	2.0850	1.0827	3.9105	3.4810	3.2077	2.1353	3.2077	2.1353
C6	1.5010	2.4932	2.8281	2.4983	1.3255		1.0827	2.0850	3.4810	3.9105	2.1353	3.2077	2.1353	3.2077
H7	2.2105	3.4711	3.9105	3.4810	2.0850	1.0827		2.3954	4.3809	4.9930	2.5456	4.1030	2.5456	4.1030
H8	3.4711	2.2105	3.4810	3.9105	1.0827	2.0850	2.3954		4.9930	4.3809	4.1030	2.5456	4.1030	2.5456
H9	2.2105	3.4711	2.0850	1.0827	3.9105	3.4810	4.3809	4.9930		2.3954	2.5456	4.1030	2.5456	4.1030
H10	3.4711	2.2105	1.0827	2.0850	3.4810	3.9105	4.9930	4.3809	2.3954		4.1030	2.5456	4.1030	2.5456
H11	1.0944	3.7579	3.2077	2.1353	3.2077	2.1353	2.5456	4.1030	2.5456	4.1030		4.3226	1.7362	4.6583
H12	3.7579	1.0944	2.1353	3.2077	2.1353	3.2077	4.1030	2.5456	4.1030	2.5456	4.3226		4.6583	1.7362
H13	1.0944	3.7579	3.2077	2.1353	3.2077	2.1353	2.5456	4.1030	2.5456	4.1030	1.7362	4.6583		4.3226
H14	3.7579	1.0944	2.1353	3.2077	2.1353	3.2077	4.1030	2.5456	4.1030	2.5456	4.6583	1.7362	4.3226

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.671	C1	C4	H9	116.719
C1	C6	C5	123.671	C1	C6	H7	116.719
C2	C3	C4	123.671	C2	C3	H10	116.719
C2	C5	C6	123.671	C2	C5	H8	116.719
C3	C2	C5	112.658	C3	C2	H12	109.731
C3	C2	H14	109.731	C3	C4	H9	119.610
C4	C1	C6	112.658	C4	C1	H11	109.731
C4	C1	H13	109.731	C4	C3	H10	119.610
C5	C2	H12	109.731	C5	C2	H14	109.731
C5	C6	H7	119.610	C6	C1	H11	109.731
C6	C1	H13	109.731	C6	C5	H8	119.610
H11	C1	H13	104.978	H12	C2	H14	104.978

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

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

States and conformations

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