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	hartrees
Energy at 0K	-37.444106
Energy at 298.15K	-37.453085
Nuclear repulsion energy	113.848605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3377	3044	0.00
2	A_g	3190	2876	0.00
3	A_g	1886	1700	0.00
4	A_g	1630	1469	0.00
5	A_g	1330	1199	0.00
6	A_g	904	815	0.00
7	A_g	575	518	0.00
8	A_u	1324	1194	0.00
9	A_u	1124	1013	0.00
10	A_u	403	363	0.00
11	B_1g	3332	3003	0.00
12	B_1g	1543	1391	0.00
13	B_1g	1497	1349	0.00
14	B_1g	1146	1033	0.00
15	B_1g	608	548	0.00
16	B_1u	3220	2903	136.35
17	B_1u	1105	996	51.54
18	B_1u	724	653	108.87
19	B_1u	132	119	1.52
20	B_2g	3219	2902	0.00
21	B_2g	1143	1031	0.00
22	B_2g	1060	956	0.00
23	B_2g	420	379	0.00
24	B_2u	3371	3039	167.26
25	B_2u	1845	1663	6.21
26	B_2u	1523	1372	0.83
27	B_2u	1285	1158	0.29
28	B_2u	1020	919	2.79
29	B_3g	1332	1200	0.00
30	B_3g	814	734	0.00
31	B_3u	3332	3004	43.45
32	B_3u	3190	2875	168.50
33	B_3u	1631	1470	6.82
34	B_3u	1561	1407	2.02
35	B_3u	1037	935	2.38
36	B_3u	956	862	10.87

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.000	0.000
C2	-1.519	0.000	0.000
C3	-0.676	1.267	0.000
C4	0.676	1.267	0.000
C5	-0.676	-1.267	0.000
C6	0.676	-1.267	0.000
H7	1.209	-2.207	0.000
H8	-1.209	-2.207	0.000
H9	1.209	2.207	0.000
H10	-1.209	2.207	0.000
H11	2.180	0.000	0.871
H12	-2.180	0.000	0.871
H13	2.180	0.000	-0.871
H14	-2.180	0.000	-0.871

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0383	2.5340	1.5217	2.5340	1.5217	2.2285	3.5086	2.2285	3.5086	1.0932	3.8003	1.0932	3.8003
C2	3.0383		1.5217	2.5340	1.5217	2.5340	3.5086	2.2285	3.5086	2.2285	3.8003	1.0932	3.8003	1.0932
C3	2.5340	1.5217		1.3512	2.5331	2.8709	3.9515	3.5140	2.1058	1.0808	3.2430	2.1508	3.2430	2.1508
C4	1.5217	2.5340	1.3512		2.8709	2.5331	3.5140	3.9515	1.0808	2.1058	2.1508	3.2430	2.1508	3.2430
C5	2.5340	1.5217	2.5331	2.8709		1.3512	2.1058	1.0808	3.9515	3.5140	3.2430	2.1508	3.2430	2.1508
C6	1.5217	2.5340	2.8709	2.5331	1.3512		1.0808	2.1058	3.5140	3.9515	2.1508	3.2430	2.1508	3.2430
H7	2.2285	3.5086	3.9515	3.5140	2.1058	1.0808		2.4173	4.4135	5.0321	2.5635	4.1365	2.5635	4.1365
H8	3.5086	2.2285	3.5140	3.9515	1.0808	2.1058	2.4173		5.0321	4.4135	4.1365	2.5635	4.1365	2.5635
H9	2.2285	3.5086	2.1058	1.0808	3.9515	3.5140	4.4135	5.0321		2.4173	2.5635	4.1365	2.5635	4.1365
H10	3.5086	2.2285	1.0808	2.1058	3.5140	3.9515	5.0321	4.4135	2.4173		4.1365	2.5635	4.1365	2.5635
H11	1.0932	3.8003	3.2430	2.1508	3.2430	2.1508	2.5635	4.1365	2.5635	4.1365		4.3600	1.7418	4.6950
H12	3.8003	1.0932	2.1508	3.2430	2.1508	3.2430	4.1365	2.5635	4.1365	2.5635	4.3600		4.6950	1.7418
H13	1.0932	3.8003	3.2430	2.1508	3.2430	2.1508	2.5635	4.1365	2.5635	4.1365	1.7418	4.6950		4.3600
H14	3.8003	1.0932	2.1508	3.2430	2.1508	3.2430	4.1365	2.5635	4.1365	2.5635	4.6950	1.7418	4.3600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.664	C1	C4	H9	116.786
C1	C6	C5	123.664	C1	C6	H7	116.786
C2	C3	C4	123.664	C2	C3	H10	116.786
C2	C5	C6	123.664	C2	C5	H8	116.786
C3	C2	C5	112.672	C3	C2	H12	109.577
C3	C2	H14	109.577	C3	C4	H9	119.550
C4	C1	C6	112.672	C4	C1	H11	109.577
C4	C1	H13	109.577	C4	C3	H10	119.550
C5	C2	H12	109.577	C5	C2	H14	109.577
C5	C6	H7	119.550	C6	C1	H11	109.577
C6	C1	H13	109.577	C6	C5	H8	119.550
H11	C1	H13	105.618	H12	C2	H14	105.618

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

using model chemistry: HF/CEP-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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Number	Element	Mulliken
1	C	-0.014
2	C	-0.014
3	C	-0.303
4	C	-0.303
5	C	-0.303
6	C	-0.303
7	H	0.219
8	H	0.219
9	H	0.219
10	H	0.219
11	H	0.091
12	H	0.091
13	H	0.091
14	H	0.091

<r²>	121.684
(<r²>)^1/2	11.031

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

using model chemistry: HF/CEP-31G

States and conformations

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