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	hartrees
Energy at 0K	-381.397537
Energy at 298.15K	-381.401941
Nuclear repulsion energy	323.843311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3219	3085	0.00
2	A_g	1775	1702	0.00
3	A_g	1707	1636	0.00
4	A_g	1165	1116	0.00
5	A_g	781	748	0.00
6	A_g	449	430	0.00
7	A_u	1017	975	0.00
8	A_u	331	317	0.00
9	B_1g	754	723	0.00
10	B_1u	3199	3066	5.18
11	B_1u	1775	1702	389.10
12	B_1u	1383	1326	5.89
13	B_1u	947	907	17.95
14	B_1u	756	725	0.55
15	B_2g	1023	981	0.00
16	B_2g	805	771	0.00
17	B_2g	228	219	0.00
18	B_2u	3216	3083	9.91
19	B_2u	1673	1604	18.27
20	B_2u	1330	1275	81.20
21	B_2u	1085	1040	49.29
22	B_2u	413	396	26.10
23	B_3g	3199	3066	0.00
24	B_3g	1406	1348	0.00
25	B_3g	1238	1187	0.00
26	B_3g	598	574	0.00
27	B_3g	441	423	0.00
28	B_3u	911	873	89.56
29	B_3u	510	489	5.21
30	B_3u	93	89	12.52

Atom	y (Å)	z (Å)
C1	0.000	1.439
C2	0.000	-1.439
C3	1.262	0.667
C4	-1.262	0.667
C5	-1.262	-0.667
C6	1.262	-0.667
O7	0.000	2.653
O8	0.000	-2.653
H9	2.174	1.254
H10	-2.174	1.254
H11	-2.174	-1.254
H12	2.174	-1.254

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8779	1.4793	1.4793	2.4556	2.4556	1.2139	4.0917	2.1820	2.1820	3.4607	3.4607
C2	2.8779		2.4556	2.4556	1.4793	1.4793	4.0917	1.2139	3.4607	3.4607	2.1820	2.1820
C3	1.4793	2.4556		2.5243	2.8556	1.3349	2.3526	3.5521	1.0841	3.4859	3.9368	2.1265
C4	1.4793	2.4556	2.5243		1.3349	2.8556	2.3526	3.5521	3.4859	1.0841	2.1265	3.9368
C5	2.4556	1.4793	2.8556	1.3349		2.5243	3.5521	2.3526	3.9368	2.1265	1.0841	3.4859
C6	2.4556	1.4793	1.3349	2.8556	2.5243		3.5521	2.3526	2.1265	3.9368	3.4859	1.0841
O7	1.2139	4.0917	2.3526	2.3526	3.5521	3.5521		5.3056	2.5855	2.5855	4.4707	4.4707
O8	4.0917	1.2139	3.5521	3.5521	2.3526	2.3526	5.3056		4.4707	4.4707	2.5855	2.5855
H9	2.1820	3.4607	1.0841	3.4859	3.9368	2.1265	2.5855	4.4707		4.3483	5.0193	2.5072
H10	2.1820	3.4607	3.4859	1.0841	2.1265	3.9368	2.5855	4.4707	4.3483		2.5072	5.0193
H11	3.4607	2.1820	3.9368	2.1265	1.0841	3.4859	4.4707	2.5855	5.0193	2.5072		4.3483
H12	3.4607	2.1820	2.1265	3.9368	3.4859	1.0841	4.4707	2.5855	2.5072	5.0193	4.3483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.435	C1	C3	H9	115.835
C1	C4	C5	121.435	C1	C4	H10	115.835
C2	C5	C4	121.435	C2	C5	H11	115.835
C2	C6	C3	121.435	C2	C6	H12	115.835
C3	C1	C4	117.130	C3	C1	O7	121.435
C3	C6	H12	122.730	C4	C1	O7	121.435
C4	C5	H11	122.730	C5	C2	C6	117.130
C5	C2	O8	121.435	C5	C4	H10	122.730
C6	C2	O8	121.435	C6	C3	H9	122.730

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

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	0.282
2	C	0.282
3	C	-0.236
4	C	-0.236
5	C	-0.236
6	C	-0.236
7	O	-0.289
8	O	-0.289
9	H	0.239
10	H	0.239
11	H	0.239
12	H	0.239

<r²>	241.313
(<r²>)^1/2	15.534

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)