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	hartrees
Energy at 0K	-381.327266
Energy at 298.15K	-381.331707
Nuclear repulsion energy	323.156101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3213	3089	0.00
2	A_g	1764	1695	0.00
3	A_g	1698	1632	0.00
4	A_g	1155	1110	0.00
5	A_g	780	750	0.00
6	A_g	450	433	0.00
7	A_u	1018	979	0.00
8	A_u	333	320	0.00
9	B_1g	765	736	0.00
10	B_1u	3193	3070	2.43
11	B_1u	1769	1700	338.11
12	B_1u	1372	1319	8.66
13	B_1u	940	904	15.67
14	B_1u	756	727	0.70
15	B_2g	1039	999	0.00
16	B_2g	824	792	0.00
17	B_2g	238	229	0.00
18	B_2u	3211	3087	5.50
19	B_2u	1661	1597	19.62
20	B_2u	1322	1271	76.97
21	B_2u	1074	1033	42.93
22	B_2u	411	395	23.96
23	B_3g	3193	3070	0.00
24	B_3g	1390	1336	0.00
25	B_3g	1224	1177	0.00
26	B_3g	601	578	0.00
27	B_3g	440	423	0.00
28	B_3u	920	885	67.02
29	B_3u	518	498	2.88
30	B_3u	94	90	12.28

Atom	y (Å)	z (Å)
C1	0.000	1.442
C2	0.000	-1.442
C3	1.264	0.669
C4	-1.264	0.669
C5	-1.264	-0.669
C6	1.264	-0.669
O7	0.000	2.659
O8	0.000	-2.659
H9	2.177	1.258
H10	-2.177	1.258
H11	-2.177	-1.258
H12	2.177	-1.258

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8847	1.4822	1.4822	2.4611	2.4611	1.2166	4.1013	2.1848	2.1848	3.4686	3.4686
C2	2.8847		2.4611	2.4611	1.4822	1.4822	4.1013	1.2166	3.4686	3.4686	2.1848	2.1848
C3	1.4822	2.4611		2.5290	2.8612	1.3381	2.3576	3.5601	1.0861	3.4915	3.9443	2.1322
C4	1.4822	2.4611	2.5290		1.3381	2.8612	2.3576	3.5601	3.4915	1.0861	2.1322	3.9443
C5	2.4611	1.4822	2.8612	1.3381		2.5290	3.5601	2.3576	3.9443	2.1322	1.0861	3.4915
C6	2.4611	1.4822	1.3381	2.8612	2.5290		3.5601	2.3576	2.1322	3.9443	3.4915	1.0861
O7	1.2166	4.1013	2.3576	2.3576	3.5601	3.5601		5.3178	2.5888	2.5888	4.4812	4.4812
O8	4.1013	1.2166	3.5601	3.5601	2.3576	2.3576	5.3178		4.4812	4.4812	2.5888	2.5888
H9	2.1848	3.4686	1.0861	3.4915	3.9443	2.1322	2.5888	4.4812		4.3540	5.0287	2.5160
H10	2.1848	3.4686	3.4915	1.0861	2.1322	3.9443	2.5888	4.4812	4.3540		2.5160	5.0287
H11	3.4686	2.1848	3.9443	2.1322	1.0861	3.4915	4.4812	2.5888	5.0287	2.5160		4.3540
H12	3.4686	2.1848	2.1322	3.9443	3.4915	1.0861	4.4812	2.5888	2.5160	5.0287	4.3540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.448	C1	C3	H9	115.715
C1	C4	C5	121.448	C1	C4	H10	115.715
C2	C5	C4	121.448	C2	C5	H11	115.715
C2	C6	C3	121.448	C2	C6	H12	115.715
C3	C1	C4	117.105	C3	C1	O7	121.448
C3	C6	H12	122.838	C4	C1	O7	121.448
C4	C5	H11	122.838	C5	C2	C6	117.105
C5	C2	O8	121.448	C5	C4	H10	122.838
C6	C2	O8	121.448	C6	C3	H9	122.838

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: B3PW91/6-31G(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	0.422
2	C	0.422
3	C	-0.206
4	C	-0.206
5	C	-0.206
6	C	-0.206
7	O	-0.338
8	O	-0.338
9	H	0.164
10	H	0.164
11	H	0.164
12	H	0.164

<r²>	241.682
(<r²>)^1/2	15.546

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)