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	hartrees
Energy at 0K	-233.357899
Energy at 298.15K	-233.366557
HF Energy	-233.357899
Nuclear repulsion energy	217.976995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3215	3063	0.00
2	A_g	3029	2886	0.00
3	A_g	1791	1706	0.00
4	A_g	1476	1406	0.00
5	A_g	1246	1187	0.00
6	A_g	871	830	0.00
7	A_g	547	521	0.00
8	A_u	1236	1177	0.00
9	A_u	1011	963	0.00
10	A_u	390	372	0.00
11	B_1g	3190	3039	0.00
12	B_1g	1433	1365	0.00
13	B_1g	1378	1313	0.00
14	B_1g	1059	1009	0.00
15	B_1g	581	554	0.00
16	B_1u	3051	2907	34.60
17	B_1u	992	945	37.78
18	B_1u	628	599	80.39
19	B_1u	112	107	1.68
20	B_2g	3053	2908	0.00
21	B_2g	1029	980	0.00
22	B_2g	964	918	0.00
23	B_2g	397	378	0.00
24	B_2u	3213	3060	77.00
25	B_2u	1744	1661	11.07
26	B_2u	1407	1340	0.40
27	B_2u	1201	1144	0.07
28	B_2u	964	918	0.45
29	B_3g	1238	1179	0.00
30	B_3g	726	691	0.00
31	B_3u	3190	3039	19.21
32	B_3u	3030	2887	88.16
33	B_3u	1478	1408	9.45
34	B_3u	1453	1384	0.77
35	B_3u	977	931	0.53
36	B_3u	907	864	12.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.497	0.000	0.000
C2	-1.497	0.000	0.000
C3	-0.666	1.253	0.000
C4	0.666	1.253	0.000
C5	-0.666	-1.253	0.000
C6	0.666	-1.253	0.000
H7	1.200	-2.201	0.000
H8	-1.200	-2.201	0.000
H9	1.200	2.201	0.000
H10	-1.200	2.201	0.000
H11	2.168	0.000	0.872
H12	-2.168	0.000	0.872
H13	2.168	0.000	-0.872
H14	-2.168	0.000	-0.872

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9947	2.5003	1.5039	2.5003	1.5039	2.2208	3.4815	2.2208	3.4815	1.0998	3.7676	1.0998	3.7676
C2	2.9947		1.5039	2.5003	1.5039	2.5003	3.4815	2.2208	3.4815	2.2208	3.7676	1.0998	3.7676	1.0998
C3	2.5003	1.5039		1.3324	2.5066	2.8387	3.9262	3.4952	2.0932	1.0877	3.2192	2.1415	3.2192	2.1415
C4	1.5039	2.5003	1.3324		2.8387	2.5066	3.4952	3.9262	1.0877	2.0932	2.1415	3.2192	2.1415	3.2192
C5	2.5003	1.5039	2.5066	2.8387		1.3324	2.0932	1.0877	3.9262	3.4952	3.2192	2.1415	3.2192	2.1415
C6	1.5039	2.5003	2.8387	2.5066	1.3324		1.0877	2.0932	3.4952	3.9262	2.1415	3.2192	2.1415	3.2192
H7	2.2208	3.4815	3.9262	3.4952	2.0932	1.0877		2.4006	4.4017	5.0137	2.5573	4.1170	2.5573	4.1170
H8	3.4815	2.2208	3.4952	3.9262	1.0877	2.0932	2.4006		5.0137	4.4017	4.1170	2.5573	4.1170	2.5573
H9	2.2208	3.4815	2.0932	1.0877	3.9262	3.4952	4.4017	5.0137		2.4006	2.5573	4.1170	2.5573	4.1170
H10	3.4815	2.2208	1.0877	2.0932	3.4952	3.9262	5.0137	4.4017	2.4006		4.1170	2.5573	4.1170	2.5573
H11	1.0998	3.7676	3.2192	2.1415	3.2192	2.1415	2.5573	4.1170	2.5573	4.1170		4.3361	1.7433	4.6734
H12	3.7676	1.0998	2.1415	3.2192	2.1415	3.2192	4.1170	2.5573	4.1170	2.5573	4.3361		4.6734	1.7433
H13	1.0998	3.7676	3.2192	2.1415	3.2192	2.1415	2.5573	4.1170	2.5573	4.1170	1.7433	4.6734		4.3361
H14	3.7676	1.0998	2.1415	3.2192	2.1415	3.2192	4.1170	2.5573	4.1170	2.5573	4.6734	1.7433	4.3361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.551	C1	C4	H9	117.039
C1	C6	C5	123.551	C1	C6	H7	117.039
C2	C3	C4	123.551	C2	C3	H10	117.039
C2	C5	C6	123.551	C2	C5	H8	117.039
C3	C2	C5	112.898	C3	C2	H12	109.697
C3	C2	H14	109.697	C3	C4	H9	119.410
C4	C1	C6	112.898	C4	C1	H11	109.697
C4	C1	H13	109.697	C4	C3	H10	119.410
C5	C2	H12	109.697	C5	C2	H14	109.697
C5	C6	H7	119.410	C6	C1	H11	109.697
C6	C1	H13	109.697	C6	C5	H8	119.410
H11	C1	H13	104.845	H12	C2	H14	104.845

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

using model chemistry: wB97X-D/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	-0.575
2	C	-0.575
3	C	-0.021
4	C	-0.021
5	C	-0.021
6	C	-0.021
7	H	0.143
8	H	0.143
9	H	0.143
10	H	0.143
11	H	0.165
12	H	0.165
13	H	0.165
14	H	0.165

<r²>	144.923
(<r²>)^1/2	12.038

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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