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	hartrees
Energy at 0K	-37.539169
Energy at 298.15K	-37.548057
Nuclear repulsion energy	114.062763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3367	3024	0.00
2	A_g	3202	2876	0.00
3	A_g	1910	1715	0.00
4	A_g	1614	1450	0.00
5	A_g	1305	1172	0.00
6	A_g	907	814	0.00
7	A_g	561	504	0.00
8	A_u	1318	1184	0.00
9	A_u	1099	987	0.00
10	A_u	391	351	0.00
11	B_1g	3328	2988	0.00
12	B_1g	1551	1392	0.00
13	B_1g	1462	1313	0.00
14	B_1g	1110	997	0.00
15	B_1g	592	532	0.00
16	B_1u	3227	2898	115.82
17	B_1u	1083	972	54.26
18	B_1u	697	626	80.79
19	B_1u	141	127	1.20
20	B_2g	3226	2897	0.00
21	B_2g	1111	998	0.00
22	B_2g	1035	929	0.00
23	B_2g	408	366	0.00
24	B_2u	3363	3020	130.99
25	B_2u	1863	1673	10.07
26	B_2u	1520	1365	1.02
27	B_2u	1253	1125	0.16
28	B_2u	1012	909	0.59
29	B_3g	1328	1192	0.00
30	B_3g	799	718	0.00
31	B_3u	3328	2988	43.97
32	B_3u	3202	2875	149.11
33	B_3u	1616	1451	1.36
34	B_3u	1543	1385	0.83
35	B_3u	1017	914	2.51
36	B_3u	952	855	8.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.000	0.000
C2	-1.515	0.000	0.000
C3	-0.673	1.263	0.000
C4	0.673	1.263	0.000
C5	-0.673	-1.263	0.000
C6	0.673	-1.263	0.000
H7	1.204	-2.207	0.000
H8	-1.204	-2.207	0.000
H9	1.204	2.207	0.000
H10	-1.204	2.207	0.000
H11	2.176	0.000	0.872
H12	-2.176	0.000	0.872
H13	2.176	0.000	-0.872
H14	-2.176	0.000	-0.872

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0305	2.5264	1.5183	2.5264	1.5183	2.2284	3.5022	2.2284	3.5022	1.0940	3.7930	1.0940	3.7930
C2	3.0305		1.5183	2.5264	1.5183	2.5264	3.5022	2.2284	3.5022	2.2284	3.7930	1.0940	3.7930	1.0940
C3	2.5264	1.5183		1.3454	2.5262	2.8621	3.9449	3.5102	2.1008	1.0830	3.2360	2.1485	3.2360	2.1485
C4	1.5183	2.5264	1.3454		2.8621	2.5262	3.5102	3.9449	1.0830	2.1008	2.1485	3.2360	2.1485	3.2360
C5	2.5264	1.5183	2.5262	2.8621		1.3454	2.1008	1.0830	3.9449	3.5102	3.2360	2.1485	3.2360	2.1485
C6	1.5183	2.5264	2.8621	2.5262	1.3454		1.0830	2.1008	3.5102	3.9449	2.1485	3.2360	2.1485	3.2360
H7	2.2284	3.5022	3.9449	3.5102	2.1008	1.0830		2.4087	4.4133	5.0278	2.5639	4.1300	2.5639	4.1300
H8	3.5022	2.2284	3.5102	3.9449	1.0830	2.1008	2.4087		5.0278	4.4133	4.1300	2.5639	4.1300	2.5639
H9	2.2284	3.5022	2.1008	1.0830	3.9449	3.5102	4.4133	5.0278		2.4087	2.5639	4.1300	2.5639	4.1300
H10	3.5022	2.2284	1.0830	2.1008	3.5102	3.9449	5.0278	4.4133	2.4087		4.1300	2.5639	4.1300	2.5639
H11	1.0940	3.7930	3.2360	2.1485	3.2360	2.1485	2.5639	4.1300	2.5639	4.1300		4.3524	1.7436	4.6886
H12	3.7930	1.0940	2.1485	3.2360	2.1485	3.2360	4.1300	2.5639	4.1300	2.5639	4.3524		4.6886	1.7436
H13	1.0940	3.7930	3.2360	2.1485	3.2360	2.1485	2.5639	4.1300	2.5639	4.1300	1.7436	4.6886		4.3524
H14	3.7930	1.0940	2.1485	3.2360	2.1485	3.2360	4.1300	2.5639	4.1300	2.5639	4.6886	1.7436	4.3524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.706	C1	C4	H9	116.896
C1	C6	C5	123.706	C1	C6	H7	116.896
C2	C3	C4	123.706	C2	C3	H10	116.896
C2	C5	C6	123.706	C2	C5	H8	116.896
C3	C2	C5	112.588	C3	C2	H12	109.588
C3	C2	H14	109.588	C3	C4	H9	119.398
C4	C1	C6	112.588	C4	C1	H11	109.588
C4	C1	H13	109.588	C4	C3	H10	119.398
C5	C2	H12	109.588	C5	C2	H14	109.588
C5	C6	H7	119.398	C6	C1	H11	109.588
C6	C1	H13	109.588	C6	C5	H8	119.398
H11	C1	H13	105.667	H12	C2	H14	105.667

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	0.052
2	C	0.052
3	C	-0.360
4	C	-0.360
5	C	-0.360
6	C	-0.360
7	H	0.245
8	H	0.245
9	H	0.245
10	H	0.245
11	H	0.090
12	H	0.090
13	H	0.090
14	H	0.090

<r²>	121.026
(<r²>)^1/2	11.001

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)