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	hartrees
Energy at 0K	-38.658175
Energy at 298.15K	-38.666611
Nuclear repulsion energy	113.130486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3161	3053	0.00
2	A_g	2998	2896	0.00
3	A_g	1756	1696	0.00
4	A_g	1472	1422	0.00
5	A_g	1204	1163	0.00
6	A_g	852	823	0.00
7	A_g	521	503	0.00
8	A_u	1200	1159	0.00
9	A_u	987	953	0.00
10	A_u	357	345	0.00
11	B_1g	3124	3016	0.00
12	B_1g	1403	1355	0.00
13	B_1g	1337	1291	0.00
14	B_1g	1034	999	0.00
15	B_1g	550	531	0.00
16	B_1u	3018	2914	87.74
17	B_1u	971	938	42.11
18	B_1u	631	610	100.41
19	B_1u	113	110	1.48
20	B_2g	3017	2914	0.00
21	B_2g	991	957	0.00
22	B_2g	941	909	0.00
23	B_2g	370	357	0.00
24	B_2u	3158	3050	104.65
25	B_2u	1712	1653	10.56
26	B_2u	1379	1332	0.07
27	B_2u	1155	1115	0.05
28	B_2u	944	911	0.21
29	B_3g	1211	1170	0.00
30	B_3g	721	697	0.00
31	B_3u	3124	3017	27.19
32	B_3u	2999	2896	113.09
33	B_3u	1475	1424	5.45
34	B_3u	1416	1368	0.54
35	B_3u	931	899	1.20
36	B_3u	890	859	12.20

Atom	x (Å)	y (Å)	z (Å)
C1	1.525	0.000	0.000
C2	-1.525	0.000	0.000
C3	-0.681	1.269	0.000
C4	0.681	1.269	0.000
C5	-0.681	-1.269	0.000
C6	0.681	-1.269	0.000
H7	1.220	-2.224	0.000
H8	-1.220	-2.224	0.000
H9	1.220	2.224	0.000
H10	-1.220	2.224	0.000
H11	2.200	0.000	0.880
H12	-2.200	0.000	0.880
H13	2.200	0.000	-0.880
H14	-2.200	0.000	-0.880

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0493	2.5446	1.5236	2.5446	1.5236	2.2450	3.5330	2.2450	3.5330	1.1091	3.8273	1.1091	3.8273
C2	3.0493		1.5236	2.5446	1.5236	2.5446	3.5330	2.2450	3.5330	2.2450	3.8273	1.1091	3.8273	1.1091
C3	2.5446	1.5236		1.3621	2.5375	2.8800	3.9770	3.5344	2.1280	1.0972	3.2688	2.1659	3.2688	2.1659
C4	1.5236	2.5446	1.3621		2.8800	2.5375	3.5344	3.9770	1.0972	2.1280	2.1659	3.2688	2.1659	3.2688
C5	2.5446	1.5236	2.5375	2.8800		1.3621	2.1280	1.0972	3.9770	3.5344	3.2688	2.1659	3.2688	2.1659
C6	1.5236	2.5446	2.8800	2.5375	1.3621		1.0972	2.1280	3.5344	3.9770	2.1659	3.2688	2.1659	3.2688
H7	2.2450	3.5330	3.9770	3.5344	2.1280	1.0972		2.4407	4.4485	5.0741	2.5848	4.1739	2.5848	4.1739
H8	3.5330	2.2450	3.5344	3.9770	1.0972	2.1280	2.4407		5.0741	4.4485	4.1739	2.5848	4.1739	2.5848
H9	2.2450	3.5330	2.1280	1.0972	3.9770	3.5344	4.4485	5.0741		2.4407	2.5848	4.1739	2.5848	4.1739
H10	3.5330	2.2450	1.0972	2.1280	3.5344	3.9770	5.0741	4.4485	2.4407		4.1739	2.5848	4.1739	2.5848
H11	1.1091	3.8273	3.2688	2.1659	3.2688	2.1659	2.5848	4.1739	2.5848	4.1739		4.4004	1.7593	4.7390
H12	3.8273	1.1091	2.1659	3.2688	2.1659	3.2688	4.1739	2.5848	4.1739	2.5848	4.4004		4.7390	1.7593
H13	1.1091	3.8273	3.2688	2.1659	3.2688	2.1659	2.5848	4.1739	2.5848	4.1739	1.7593	4.7390		4.4004
H14	3.8273	1.1091	2.1659	3.2688	2.1659	3.2688	4.1739	2.5848	4.1739	2.5848	4.7390	1.7593	4.4004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.620	C1	C4	H9	116.940
C1	C6	C5	123.620	C1	C6	H7	116.940
C2	C3	C4	123.620	C2	C3	H10	116.940
C2	C5	C6	123.620	C2	C5	H8	116.940
C3	C2	C5	112.761	C3	C2	H12	109.709
C3	C2	H14	109.709	C3	C4	H9	119.440
C4	C1	C6	112.761	C4	C1	H11	109.709
C4	C1	H13	109.709	C4	C3	H10	119.440
C5	C2	H12	109.709	C5	C2	H14	109.709
C5	C6	H7	119.440	C6	C1	H11	109.709
C6	C1	H13	109.709	C6	C5	H8	119.440
H11	C1	H13	104.953	H12	C2	H14	104.953

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

using model chemistry: B3LYP/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	-0.060
2	C	-0.060
3	C	-0.354
4	C	-0.354
5	C	-0.354
6	C	-0.354
7	H	0.262
8	H	0.262
9	H	0.262
10	H	0.262
11	H	0.122
12	H	0.122
13	H	0.122
14	H	0.122

<r²>	122.044
(<r²>)^1/2	11.047

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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