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	hartrees
Energy at 0K	-379.340966
Energy at 298.15K	-379.345662
Nuclear repulsion energy	320.987871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3231	3118	0.00
2	A_g	1714	1654	0.00
3	A_g	1657	1599	0.00
4	A_g	1213	1170	0.00
5	A_g	763	736	0.00
6	A_g	467	451	0.00
7	A_u	1095	1057	0.00
8	A_u	377	364	0.00
9	B_1g	813	784	0.00
10	B_1u	3210	3097	1.13
11	B_1u	1694	1635	172.86
12	B_1u	1413	1363	5.49
13	B_1u	958	924	16.14
14	B_1u	750	724	0.70
15	B_2g	1110	1071	0.00
16	B_2g	866	835	0.00
17	B_2g	295	285	0.00
18	B_2u	3228	3115	6.72
19	B_2u	1655	1597	16.60
20	B_2u	1319	1272	44.07
21	B_2u	1079	1041	87.28
22	B_2u	397	383	21.12
23	B_3g	3210	3097	0.00
24	B_3g	1407	1357	0.00
25	B_3g	1224	1181	0.00
26	B_3g	608	587	0.00
27	B_3g	458	442	0.00
28	B_3u	968	934	96.93
29	B_3u	545	526	10.71
30	B_3u	110	106	10.07

Atom	y (Å)	z (Å)
C1	0.000	1.458
C2	0.000	-1.458
C3	1.257	0.670
C4	-1.257	0.670
C5	-1.257	-0.670
C6	1.257	-0.670
O7	0.000	2.701
O8	0.000	-2.701
H9	2.173	1.249
H10	-2.173	1.249
H11	-2.173	-1.249
H12	2.173	-1.249

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.9151	1.4838	1.4838	2.4713	2.4713	1.2431	4.1582	2.1832	2.1832	3.4707	3.4707
C2	2.9151		2.4713	2.4713	1.4838	1.4838	4.1582	1.2431	3.4707	3.4707	2.1832	2.1832
C3	1.4838	2.4713		2.5149	2.8495	1.3398	2.3886	3.5975	1.0833	3.4791	3.9306	2.1259
C4	1.4838	2.4713	2.5149		1.3398	2.8495	2.3886	3.5975	3.4791	1.0833	2.1259	3.9306
C5	2.4713	1.4838	2.8495	1.3398		2.5149	3.5975	2.3886	3.9306	2.1259	1.0833	3.4791
C6	2.4713	1.4838	1.3398	2.8495	2.5149		3.5975	2.3886	2.1259	3.9306	3.4791	1.0833
O7	1.2431	4.1582	2.3886	2.3886	3.5975	3.5975		5.4014	2.6136	2.6136	4.5077	4.5077
O8	4.1582	1.2431	3.5975	3.5975	2.3886	2.3886	5.4014		4.5077	4.5077	2.6136	2.6136
H9	2.1832	3.4707	1.0833	3.4791	3.9306	2.1259	2.6136	4.5077		4.3463	5.0127	2.4972
H10	2.1832	3.4707	3.4791	1.0833	2.1259	3.9306	2.6136	4.5077	4.3463		2.4972	5.0127
H11	3.4707	2.1832	3.9306	2.1259	1.0833	3.4791	4.5077	2.6136	5.0127	2.4972		4.3463
H12	3.4707	2.1832	2.1259	3.9306	3.4791	1.0833	4.5077	2.6136	2.4972	5.0127	4.3463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.062	C1	C3	H9	115.646
C1	C4	C5	122.062	C1	C4	H10	115.646
C2	C5	C4	122.062	C2	C5	H11	115.646
C2	C6	C3	122.062	C2	C6	H12	115.646
C3	C1	C4	115.876	C3	C1	O7	122.062
C3	C6	H12	122.292	C4	C1	O7	122.062
C4	C5	H11	122.292	C5	C2	C6	115.876
C5	C2	O8	122.062	C5	C4	H10	122.292
C6	C2	O8	122.062	C6	C3	H9	122.292

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: B3LYP/3-21G

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	0.381
2	C	0.381
3	C	-0.195
4	C	-0.195
5	C	-0.195
6	C	-0.195
7	O	-0.451
8	O	-0.451
9	H	0.230
10	H	0.230
11	H	0.230
12	H	0.230

<r²>	245.797
(<r²>)^1/2	15.678

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)