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	hartrees
Energy at 0K	-233.242954
Energy at 298.15K	-233.251655
Nuclear repulsion energy	217.989961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3208	3059	0.00
2	A_g	3011	2872	0.00
3	A_g	1790	1707	0.00
4	A_g	1512	1442	0.00
5	A_g	1261	1203	0.00
6	A_g	881	840	0.00
7	A_g	551	525	0.00
8	A_u	1240	1183	0.00
9	A_u	1028	981	0.00
10	A_u	387	369	0.00
11	B_1g	3178	3031	0.00
12	B_1g	1428	1362	0.00
13	B_1g	1402	1337	0.00
14	B_1g	1090	1040	0.00
15	B_1g	583	556	0.00
16	B_1u	3032	2891	55.69
17	B_1u	1015	968	20.76
18	B_1u	655	624	79.25
19	B_1u	110	105	1.15
20	B_2g	3033	2892	0.00
21	B_2g	1053	1004	0.00
22	B_2g	989	944	0.00
23	B_2g	412	393	0.00
24	B_2u	3204	3055	96.35
25	B_2u	1748	1668	4.34
26	B_2u	1411	1346	1.72
27	B_2u	1212	1156	0.16
28	B_2u	976	931	0.40
29	B_3g	1243	1186	0.00
30	B_3g	742	707	0.00
31	B_3u	3179	3032	18.61
32	B_3u	3013	2873	92.10
33	B_3u	1517	1447	7.68
34	B_3u	1470	1402	0.00
35	B_3u	991	945	0.26
36	B_3u	916	874	12.71

Atom	x (Å)	y (Å)	z (Å)
C1	1.500	0.000	0.000
C2	-1.500	0.000	0.000
C3	-0.668	1.251	0.000
C4	0.668	1.251	0.000
C5	-0.668	-1.251	0.000
C6	0.668	-1.251	0.000
H7	1.207	-2.195	0.000
H8	-1.207	-2.195	0.000
H9	1.207	2.195	0.000
H10	-1.207	2.195	0.000
H11	2.173	0.000	0.872
H12	-2.173	0.000	0.872
H13	2.173	0.000	-0.872
H14	-2.173	0.000	-0.872

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0006	2.5030	1.5024	2.5030	1.5024	2.2141	3.4851	2.2141	3.4851	1.1011	3.7753	1.1011	3.7753
C2	3.0006		1.5024	2.5030	1.5024	2.5030	3.4851	2.2141	3.4851	2.2141	3.7753	1.1011	3.7753	1.1011
C3	2.5030	1.5024		1.3357	2.5013	2.8355	3.9223	3.4872	2.0991	1.0871	3.2240	2.1423	3.2240	2.1423
C4	1.5024	2.5030	1.3357		2.8355	2.5013	3.4872	3.9223	1.0871	2.0991	2.1423	3.2240	2.1423	3.2240
C5	2.5030	1.5024	2.5013	2.8355		1.3357	2.0991	1.0871	3.9223	3.4872	3.2240	2.1423	3.2240	2.1423
C6	1.5024	2.5030	2.8355	2.5013	1.3357		1.0871	2.0991	3.4872	3.9223	2.1423	3.2240	2.1423	3.2240
H7	2.2141	3.4851	3.9223	3.4872	2.0991	1.0871		2.4140	4.3892	5.0092	2.5513	4.1231	2.5513	4.1231
H8	3.4851	2.2141	3.4872	3.9223	1.0871	2.0991	2.4140		5.0092	4.3892	4.1231	2.5513	4.1231	2.5513
H9	2.2141	3.4851	2.0991	1.0871	3.9223	3.4872	4.3892	5.0092		2.4140	2.5513	4.1231	2.5513	4.1231
H10	3.4851	2.2141	1.0871	2.0991	3.4872	3.9223	5.0092	4.3892	2.4140		4.1231	2.5513	4.1231	2.5513
H11	1.1011	3.7753	3.2240	2.1423	3.2240	2.1423	2.5513	4.1231	2.5513	4.1231		4.3459	1.7436	4.6826
H12	3.7753	1.1011	2.1423	3.2240	2.1423	3.2240	4.1231	2.5513	4.1231	2.5513	4.3459		4.6826	1.7436
H13	1.1011	3.7753	3.2240	2.1423	3.2240	2.1423	2.5513	4.1231	2.5513	4.1231	1.7436	4.6826		4.3459
H14	3.7753	1.1011	2.1423	3.2240	2.1423	3.2240	4.1231	2.5513	4.1231	2.5513	4.6826	1.7436	4.3459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.649	C1	C4	H9	116.616
C1	C6	C5	123.649	C1	C6	H7	116.616
C2	C3	C4	123.649	C2	C3	H10	116.616
C2	C5	C6	123.649	C2	C5	H8	116.616
C3	C2	C5	112.702	C3	C2	H12	109.785
C3	C2	H14	109.785	C3	C4	H9	119.735
C4	C1	C6	112.702	C4	C1	H11	109.785
C4	C1	H13	109.785	C4	C3	H10	119.735
C5	C2	H12	109.785	C5	C2	H14	109.785
C5	C6	H7	119.735	C6	C1	H11	109.785
C6	C1	H13	109.785	C6	C5	H8	119.735
H11	C1	H13	104.695	H12	C2	H14	104.695

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

using model chemistry: B1B95/6-31G

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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Number	Element	Mulliken
1	C	-0.393
2	C	-0.393
3	C	-0.112
4	C	-0.112
5	C	-0.112
6	C	-0.112
7	H	0.138
8	H	0.138
9	H	0.138
10	H	0.138
11	H	0.171
12	H	0.171
13	H	0.171
14	H	0.171

<r²>	144.485
(<r²>)^1/2	12.020

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

using model chemistry: B1B95/6-31G

States and conformations

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