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	hartrees
Energy at 0K	-233.313940
Energy at 298.15K	-233.322375
Nuclear repulsion energy	215.841453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3085	3079	0.00
2	A_g	2897	2892	0.00
3	A_g	1682	1679	0.00
4	A_g	1412	1409	0.00
5	A_g	1189	1187	0.00
6	A_g	831	830	0.00
7	A_g	528	527	0.00
8	A_u	1163	1160	0.00
9	A_u	946	944	0.00
10	A_u	373	373	0.00
11	B_1g	3061	3056	0.00
12	B_1g	1346	1344	0.00
13	B_1g	1311	1308	0.00
14	B_1g	1007	1005	0.00
15	B_1g	563	562	0.00
16	B_1u	2899	2893	43.84
17	B_1u	947	945	26.55
18	B_1u	602	601	64.99
19	B_1u	100	100	1.00
20	B_2g	2901	2895	0.00
21	B_2g	962	960	0.00
22	B_2g	924	923	0.00
23	B_2g	395	394	0.00
24	B_2u	3083	3077	83.21
25	B_2u	1636	1632	10.73
26	B_2u	1325	1322	0.00
27	B_2u	1138	1136	0.17
28	B_2u	913	911	0.12
29	B_3g	1170	1168	0.00
30	B_3g	684	682	0.00
31	B_3u	3061	3055	22.35
32	B_3u	2899	2893	111.37
33	B_3u	1417	1414	7.73
34	B_3u	1386	1384	0.01
35	B_3u	943	941	0.44
36	B_3u	863	861	11.82

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.000	0.000
C2	-1.514	0.000	0.000
C3	-0.674	1.263	0.000
C4	0.674	1.263	0.000
C5	-0.674	-1.263	0.000
C6	0.674	-1.263	0.000
H7	1.216	-2.221	0.000
H8	-1.216	-2.221	0.000
H9	1.216	2.221	0.000
H10	-1.216	2.221	0.000
H11	2.198	0.000	0.878
H12	-2.198	0.000	0.878
H13	2.198	0.000	-0.878
H14	-2.198	0.000	-0.878

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0271	2.5263	1.5165	2.5263	1.5165	2.2404	3.5187	2.2404	3.5187	1.1131	3.8138	1.1131	3.8138
C2	3.0271		1.5165	2.5263	1.5165	2.5263	3.5187	2.2404	3.5187	2.2404	3.8138	1.1131	3.8138	1.1131
C3	2.5263	1.5165		1.3486	2.5263	2.8637	3.9635	3.5255	2.1189	1.1000	3.2581	2.1651	3.2581	2.1651
C4	1.5165	2.5263	1.3486		2.8637	2.5263	3.5255	3.9635	1.1000	2.1189	2.1651	3.2581	2.1651	3.2581
C5	2.5263	1.5165	2.5263	2.8637		1.3486	2.1189	1.1000	3.9635	3.5255	3.2581	2.1651	3.2581	2.1651
C6	1.5165	2.5263	2.8637	2.5263	1.3486		1.1000	2.1189	3.5255	3.9635	2.1651	3.2581	2.1651	3.2581
H7	2.2404	3.5187	3.9635	3.5255	2.1189	1.1000		2.4319	4.4411	5.0634	2.5818	4.1660	2.5818	4.1660
H8	3.5187	2.2404	3.5255	3.9635	1.1000	2.1189	2.4319		5.0634	4.4411	4.1660	2.5818	4.1660	2.5818
H9	2.2404	3.5187	2.1189	1.1000	3.9635	3.5255	4.4411	5.0634		2.4319	2.5818	4.1660	2.5818	4.1660
H10	3.5187	2.2404	1.1000	2.1189	3.5255	3.9635	5.0634	4.4411	2.4319		4.1660	2.5818	4.1660	2.5818
H11	1.1131	3.8138	3.2581	2.1651	3.2581	2.1651	2.5818	4.1660	2.5818	4.1660		4.3958	1.7558	4.7334
H12	3.8138	1.1131	2.1651	3.2581	2.1651	3.2581	4.1660	2.5818	4.1660	2.5818	4.3958		4.7334	1.7558
H13	1.1131	3.8138	3.2581	2.1651	3.2581	2.1651	2.5818	4.1660	2.5818	4.1660	1.7558	4.7334		4.3958
H14	3.8138	1.1131	2.1651	3.2581	2.1651	3.2581	4.1660	2.5818	4.1660	2.5818	4.7334	1.7558	4.3958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.601	C1	C4	H9	116.900
C1	C6	C5	123.601	C1	C6	H7	116.900
C2	C3	C4	123.601	C2	C3	H10	116.900
C2	C5	C6	123.601	C2	C5	H8	116.900
C3	C2	C5	112.798	C3	C2	H12	109.892
C3	C2	H14	109.892	C3	C4	H9	119.499
C4	C1	C6	112.798	C4	C1	H11	109.892
C4	C1	H13	109.892	C4	C3	H10	119.499
C5	C2	H12	109.892	C5	C2	H14	109.892
C5	C6	H7	119.499	C6	C1	H11	109.892
C6	C1	H13	109.892	C6	C5	H8	119.499
H11	C1	H13	104.124	H12	C2	H14	104.124

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

using model chemistry: BLYP/aug-cc-pVDZ

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	0.814
2	C	0.814
3	C	0.719
4	C	0.719
5	C	0.719
6	C	0.719
7	H	-0.819
8	H	-0.819
9	H	-0.819
10	H	-0.819
11	H	-0.307
12	H	-0.307
13	H	-0.307
14	H	-0.307

<r²>	148.024
(<r²>)^1/2	12.167

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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