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	hartrees
Energy at 0K	-233.349625
Energy at 298.15K	-233.358239
Nuclear repulsion energy	218.924129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3177	3050	0.00
2	A_g	3002	2882	0.00
3	A_g	1774	1704	0.00
4	A_g	1459	1401	0.00
5	A_g	1224	1175	0.00
6	A_g	874	840	0.00
7	A_g	536	515	0.00
8	A_u	1216	1167	0.00
9	A_u	1005	965	0.00
10	A_u	382	367	0.00
11	B_1g	3152	3026	0.00
12	B_1g	1412	1356	0.00
13	B_1g	1357	1302	0.00
14	B_1g	1051	1009	0.00
15	B_1g	569	546	0.00
16	B_1u	3016	2895	47.90
17	B_1u	981	942	27.97
18	B_1u	629	604	67.88
19	B_1u	108	104	1.04
20	B_2g	3017	2897	0.00
21	B_2g	1021	980	0.00
22	B_2g	960	922	0.00
23	B_2g	403	386	0.00
24	B_2u	3175	3048	78.08
25	B_2u	1727	1658	6.68
26	B_2u	1385	1330	0.48
27	B_2u	1174	1127	0.11
28	B_2u	961	922	0.20
29	B_3g	1218	1169	0.00
30	B_3g	725	696	0.00
31	B_3u	3152	3026	18.34
32	B_3u	3004	2884	88.37
33	B_3u	1463	1404	8.58
34	B_3u	1435	1378	0.29
35	B_3u	967	928	0.54
36	B_3u	905	869	13.56

Atom	x (Å)	y (Å)	z (Å)
C1	1.492	0.000	0.000
C2	-1.492	0.000	0.000
C3	-0.664	1.246	0.000
C4	0.664	1.246	0.000
C5	-0.664	-1.246	0.000
C6	0.664	-1.246	0.000
H7	1.198	-2.191	0.000
H8	-1.198	-2.191	0.000
H9	1.198	2.191	0.000
H10	-1.198	2.191	0.000
H11	2.164	0.000	0.869
H12	-2.164	0.000	0.869
H13	2.164	0.000	-0.869
H14	-2.164	0.000	-0.869

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9839	2.4898	1.4961	2.4898	1.4961	2.2108	3.4694	2.2108	3.4694	1.0983	3.7578	1.0983	3.7578
C2	2.9839		1.4961	2.4898	1.4961	2.4898	3.4694	2.2108	3.4694	2.2108	3.7578	1.0983	3.7578	1.0983
C3	2.4898	1.4961		1.3273	2.4918	2.8232	3.9088	3.4783	2.0878	1.0858	3.2097	2.1349	3.2097	2.1349
C4	1.4961	2.4898	1.3273		2.8232	2.4918	3.4783	3.9088	1.0858	2.0878	2.1349	3.2097	2.1349	3.2097
C5	2.4898	1.4961	2.4918	2.8232		1.3273	2.0878	1.0858	3.9088	3.4783	3.2097	2.1349	3.2097	2.1349
C6	1.4961	2.4898	2.8232	2.4918	1.3273		1.0858	2.0878	3.4783	3.9088	2.1349	3.2097	2.1349	3.2097
H7	2.2108	3.4694	3.9088	3.4783	2.0878	1.0858		2.3958	4.3823	4.9944	2.5473	4.1059	2.5473	4.1059
H8	3.4694	2.2108	3.4783	3.9088	1.0858	2.0878	2.3958		4.9944	4.3823	4.1059	2.5473	4.1059	2.5473
H9	2.2108	3.4694	2.0878	1.0858	3.9088	3.4783	4.3823	4.9944		2.3958	2.5473	4.1059	2.5473	4.1059
H10	3.4694	2.2108	1.0858	2.0878	3.4783	3.9088	4.9944	4.3823	2.3958		4.1059	2.5473	4.1059	2.5473
H11	1.0983	3.7578	3.2097	2.1349	3.2097	2.1349	2.5473	4.1059	2.5473	4.1059		4.3280	1.7374	4.6637
H12	3.7578	1.0983	2.1349	3.2097	2.1349	3.2097	4.1059	2.5473	4.1059	2.5473	4.3280		4.6637	1.7374
H13	1.0983	3.7578	3.2097	2.1349	3.2097	2.1349	2.5473	4.1059	2.5473	4.1059	1.7374	4.6637		4.3280
H14	3.7578	1.0983	2.1349	3.2097	2.1349	3.2097	4.1059	2.5473	4.1059	2.5473	4.6637	1.7374	4.3280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.618	C1	C4	H9	116.907
C1	C6	C5	123.618	C1	C6	H7	116.907
C2	C3	C4	123.618	C2	C3	H10	116.907
C2	C5	C6	123.618	C2	C5	H8	116.907
C3	C2	C5	112.765	C3	C2	H12	109.802
C3	C2	H14	109.802	C3	C4	H9	119.475
C4	C1	C6	112.765	C4	C1	H11	109.802
C4	C1	H13	109.802	C4	C3	H10	119.475
C5	C2	H12	109.802	C5	C2	H14	109.802
C5	C6	H7	119.475	C6	C1	H11	109.802
C6	C1	H13	109.802	C6	C5	H8	119.475
H11	C1	H13	104.547	H12	C2	H14	104.547

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

using model chemistry: B1B95/6-311G**

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	-0.199
2	C	-0.199
3	C	-0.145
4	C	-0.145
5	C	-0.145
6	C	-0.145
7	H	0.106
8	H	0.106
9	H	0.106
10	H	0.106
11	H	0.139
12	H	0.139
13	H	0.139
14	H	0.139

<r²>	143.676
(<r²>)^1/2	11.987

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

using model chemistry: B1B95/6-311G**

States and conformations

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