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	hartrees
Energy at 0K	-233.339861
Energy at 298.15K	-233.348522
HF Energy	-233.339861
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3218	3053	0.00
2	A_g	3030	2874	0.00
3	A_g	1809	1716	0.00
4	A_g	1505	1427	0.00
5	A_g	1255	1191	0.00
6	A_g	875	830	0.00
7	A_g	548	520	0.00
8	A_u	1247	1183	0.00
9	A_u	1014	962	0.00
10	A_u	390	370	0.00
11	B_1g	3193	3029	0.00
12	B_1g	1443	1369	0.00
13	B_1g	1393	1321	0.00
14	B_1g	1068	1013	0.00
15	B_1g	582	552	0.00
16	B_1u	3050	2893	54.54
17	B_1u	1005	953	22.15
18	B_1u	635	602	61.76
19	B_1u	124	118	0.91
20	B_2g	3051	2894	0.00
21	B_2g	1035	982	0.00
22	B_2g	978	928	0.00
23	B_2g	402	382	0.00
24	B_2u	3216	3050	84.32
25	B_2u	1764	1673	5.38
26	B_2u	1422	1349	0.09
27	B_2u	1209	1147	0.06
28	B_2u	970	920	0.14
29	B_3g	1251	1186	0.00
30	B_3g	730	693	0.00
31	B_3u	3194	3029	19.49
32	B_3u	3031	2875	92.87
33	B_3u	1507	1429	4.55
34	B_3u	1467	1392	0.09
35	B_3u	981	931	0.41
36	B_3u	912	865	10.59

Atom	x (Å)	y (Å)	z (Å)
C1	1.496	0.000	0.000
C2	-1.496	0.000	0.000
C3	-0.665	1.253	0.000
C4	0.665	1.253	0.000
C5	-0.665	-1.253	0.000
C6	0.665	-1.253	0.000
H7	1.201	-2.200	0.000
H8	-1.201	-2.200	0.000
H9	1.201	2.200	0.000
H10	-1.201	2.200	0.000
H11	2.169	0.000	0.872
H12	-2.169	0.000	0.872
H13	2.169	0.000	-0.872
H14	-2.169	0.000	-0.872

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9929	2.4981	1.5035	2.4981	1.5035	2.2193	3.4803	2.2193	3.4803	1.1009	3.7675	1.1009	3.7675
C2	2.9929		1.5035	2.4981	1.5035	2.4981	3.4803	2.2193	3.4803	2.2193	3.7675	1.1009	3.7675	1.1009
C3	2.4981	1.5035		1.3299	2.5052	2.8363	3.9240	3.4934	2.0922	1.0880	3.2186	2.1426	3.2186	2.1426
C4	1.5035	2.4981	1.3299		2.8363	2.5052	3.4934	3.9240	1.0880	2.0922	2.1426	3.2186	2.1426	3.2186
C5	2.4981	1.5035	2.5052	2.8363		1.3299	2.0922	1.0880	3.9240	3.4934	3.2186	2.1426	3.2186	2.1426
C6	1.5035	2.4981	2.8363	2.5052	1.3299		1.0880	2.0922	3.4934	3.9240	2.1426	3.2186	2.1426	3.2186
H7	2.2193	3.4803	3.9240	3.4934	2.0922	1.0880		2.4015	4.3990	5.0118	2.5564	4.1173	2.5564	4.1173
H8	3.4803	2.2193	3.4934	3.9240	1.0880	2.0922	2.4015		5.0118	4.3990	4.1173	2.5564	4.1173	2.5564
H9	2.2193	3.4803	2.0922	1.0880	3.9240	3.4934	4.3990	5.0118		2.4015	2.5564	4.1173	2.5564	4.1173
H10	3.4803	2.2193	1.0880	2.0922	3.4934	3.9240	5.0118	4.3990	2.4015		4.1173	2.5564	4.1173	2.5564
H11	1.1009	3.7675	3.2186	2.1426	3.2186	2.1426	2.5564	4.1173	2.5564	4.1173		4.3376	1.7435	4.6749
H12	3.7675	1.1009	2.1426	3.2186	2.1426	3.2186	4.1173	2.5564	4.1173	2.5564	4.3376		4.6749	1.7435
H13	1.1009	3.7675	3.2186	2.1426	3.2186	2.1426	2.5564	4.1173	2.5564	4.1173	1.7435	4.6749		4.3376
H14	3.7675	1.1009	2.1426	3.2186	2.1426	3.2186	4.1173	2.5564	4.1173	2.5564	4.6749	1.7435	4.3376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.578	C1	C4	H9	116.920
C1	C6	C5	123.578	C1	C6	H7	116.920
C2	C3	C4	123.578	C2	C3	H10	116.920
C2	C5	C6	123.578	C2	C5	H8	116.920
C3	C2	C5	112.844	C3	C2	H12	109.741
C3	C2	H14	109.741	C3	C4	H9	119.502
C4	C1	C6	112.844	C4	C1	H11	109.741
C4	C1	H13	109.741	C4	C3	H10	119.502
C5	C2	H12	109.741	C5	C2	H14	109.741
C5	C6	H7	119.502	C6	C1	H11	109.741
C6	C1	H13	109.741	C6	C5	H8	119.502
H11	C1	H13	104.718	H12	C2	H14	104.718

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

using model chemistry: wB97X-D/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	-0.382
2	C	-0.382
3	C	-0.136
4	C	-0.136
5	C	-0.136
6	C	-0.136
7	H	0.153
8	H	0.153
9	H	0.153
10	H	0.153
11	H	0.174
12	H	0.174
13	H	0.174
14	H	0.174

<r²>	144.290
(<r²>)^1/2	12.012

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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