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	hartrees
Energy at 0K	-381.477041
Energy at 298.15K	-381.481501
Nuclear repulsion energy	322.710968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3203	3091	0.00
2	A_g	1748	1687	0.00
3	A_g	1687	1628	0.00
4	A_g	1161	1120	0.00
5	A_g	772	745	0.00
6	A_g	452	436	0.00
7	A_u	1015	980	0.00
8	A_u	335	324	0.00
9	B_1g	770	743	0.00
10	B_1u	3183	3072	2.97
11	B_1u	1754	1692	331.85
12	B_1u	1377	1329	7.26
13	B_1u	940	907	17.23
14	B_1u	752	726	0.42
15	B_2g	1039	1003	0.00
16	B_2g	821	792	0.00
17	B_2g	243	234	0.00
18	B_2u	3201	3089	7.32
19	B_2u	1650	1592	17.99
20	B_2u	1314	1268	74.20
21	B_2u	1074	1037	46.47
22	B_2u	411	397	23.81
23	B_3g	3183	3072	0.00
24	B_3g	1384	1336	0.00
25	B_3g	1221	1178	0.00
26	B_3g	601	580	0.00
27	B_3g	447	431	0.00
28	B_3u	920	888	62.27
29	B_3u	521	503	2.00
30	B_3u	97	93	12.36

Atom	y (Å)	z (Å)
C1	0.000	1.445
C2	0.000	-1.445
C3	1.267	0.669
C4	-1.267	0.669
C5	-1.267	-0.669
C6	1.267	-0.669
O7	0.000	2.663
O8	0.000	-2.663
H9	2.178	1.259
H10	-2.178	1.259
H11	-2.178	-1.259
H12	2.178	-1.259

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8902	1.4853	1.4853	2.4649	2.4649	1.2179	4.1081	2.1862	2.1862	3.4720	3.4720
C2	2.8902		2.4649	2.4649	1.4853	1.4853	4.1081	1.2179	3.4720	3.4720	2.1862	2.1862
C3	1.4853	2.4649		2.5334	2.8655	1.3389	2.3620	3.5651	1.0853	3.4949	3.9478	2.1326
C4	1.4853	2.4649	2.5334		1.3389	2.8655	2.3620	3.5651	3.4949	1.0853	2.1326	3.9478
C5	2.4649	1.4853	2.8655	1.3389		2.5334	3.5651	2.3620	3.9478	2.1326	1.0853	3.4949
C6	2.4649	1.4853	1.3389	2.8655	2.5334		3.5651	2.3620	2.1326	3.9478	3.4949	1.0853
O7	1.2179	4.1081	2.3620	2.3620	3.5651	3.5651		5.3260	2.5917	2.5917	4.4859	4.4859
O8	4.1081	1.2179	3.5651	3.5651	2.3620	2.3620	5.3260		4.4859	4.4859	2.5917	2.5917
H9	2.1862	3.4720	1.0853	3.4949	3.9478	2.1326	2.5917	4.4859		4.3564	5.0313	2.5171
H10	2.1862	3.4720	3.4949	1.0853	2.1326	3.9478	2.5917	4.4859	4.3564		2.5171	5.0313
H11	3.4720	2.1862	3.9478	2.1326	1.0853	3.4949	4.4859	2.5917	5.0313	2.5171		4.3564
H12	3.4720	2.1862	2.1326	3.9478	3.4949	1.0853	4.4859	2.5917	2.5171	5.0313	4.3564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.481	C1	C3	H9	115.644
C1	C4	C5	121.481	C1	C4	H10	115.644
C2	C5	C4	121.481	C2	C5	H11	115.644
C2	C6	C3	121.481	C2	C6	H12	115.644
C3	C1	C4	117.039	C3	C1	O7	121.481
C3	C6	H12	122.876	C4	C1	O7	121.481
C4	C5	H11	122.876	C5	C2	C6	117.039
C5	C2	O8	121.481	C5	C4	H10	122.876
C6	C2	O8	121.481	C6	C3	H9	122.876

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: B3LYP/6-31G(2df,p)

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	0.389
2	C	0.389
3	C	-0.170
4	C	-0.170
5	C	-0.170
6	C	-0.170
7	O	-0.318
8	O	-0.318
9	H	0.135
10	H	0.135
11	H	0.135
12	H	0.135

<r²>	242.520
(<r²>)^1/2	15.573

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)