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	hartrees
Energy at 0K	-381.597823
Energy at 298.15K	-381.602333
HF Energy	-381.597823
Nuclear repulsion energy	323.307253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3194	3090	0.00
2	A_g	1725	1668	0.00
3	A_g	1677	1622	0.00
4	A_g	1169	1131	0.00
5	A_g	771	746	0.00
6	A_g	456	441	0.00
7	A_u	1031	997	0.00
8	A_u	343	332	0.00
9	B_1g	767	743	0.00
10	B_1u	3175	3072	1.87
11	B_1u	1725	1669	447.23
12	B_1u	1390	1345	5.08
13	B_1u	953	922	18.77
14	B_1u	755	731	0.18
15	B_2g	1042	1008	0.00
16	B_2g	824	797	0.00
17	B_2g	237	229	0.00
18	B_2u	3191	3088	3.75
19	B_2u	1644	1590	16.71
20	B_2u	1316	1273	74.41
21	B_2u	1085	1049	43.47
22	B_2u	414	400	23.85
23	B_3g	3175	3072	0.00
24	B_3g	1398	1353	0.00
25	B_3g	1238	1198	0.00
26	B_3g	602	583	0.00
27	B_3g	459	444	0.00
28	B_3u	920	890	73.70
29	B_3u	519	502	4.22
30	B_3u	93	90	15.05

Atom	y (Å)	z (Å)
C1	0.000	1.448
C2	0.000	-1.448
C3	1.267	0.667
C4	-1.267	0.667
C5	-1.267	-0.667
C6	1.267	-0.667
O7	0.000	2.660
O8	0.000	-2.660
H9	2.177	1.254
H10	-2.177	1.254
H11	-2.177	-1.254
H12	2.177	-1.254

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8950	1.4881	1.4881	2.4656	2.4656	1.2123	4.1074	2.1856	2.1856	3.4695	3.4695
C2	2.8950		2.4656	2.4656	1.4881	1.4881	4.1074	1.2123	3.4695	3.4695	2.1856	2.1856
C3	1.4881	2.4656		2.5346	2.8646	1.3349	2.3613	3.5605	1.0823	3.4938	3.9439	2.1259
C4	1.4881	2.4656	2.5346		1.3349	2.8646	2.3613	3.5605	3.4938	1.0823	2.1259	3.9439
C5	2.4656	1.4881	2.8646	1.3349		2.5346	3.5605	2.3613	3.9439	2.1259	1.0823	3.4938
C6	2.4656	1.4881	1.3349	2.8646	2.5346		3.5605	2.3613	2.1259	3.9439	3.4938	1.0823
O7	1.2123	4.1074	2.3613	2.3613	3.5605	3.5605		5.3197	2.5915	2.5915	4.4785	4.4785
O8	4.1074	1.2123	3.5605	3.5605	2.3613	2.3613	5.3197		4.4785	4.4785	2.5915	2.5915
H9	2.1856	3.4695	1.0823	3.4938	3.9439	2.1259	2.5915	4.4785		4.3539	5.0246	2.5079
H10	2.1856	3.4695	3.4938	1.0823	2.1259	3.9439	2.5915	4.4785	4.3539		2.5079	5.0246
H11	3.4695	2.1856	3.9439	2.1259	1.0823	3.4938	4.4785	2.5915	5.0246	2.5079		4.3539
H12	3.4695	2.1856	2.1259	3.9439	3.4938	1.0823	4.4785	2.5915	2.5079	5.0246	4.3539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.614	C1	C3	H9	115.574
C1	C4	C5	121.614	C1	C4	H10	115.574
C2	C5	C4	121.614	C2	C5	H11	115.574
C2	C6	C3	121.614	C2	C6	H12	115.574
C3	C1	C4	116.772	C3	C1	O7	121.614
C3	C6	H12	122.812	C4	C1	O7	121.614
C4	C5	H11	122.812	C5	C2	C6	116.772
C5	C2	O8	121.614	C5	C4	H10	122.812
C6	C2	O8	121.614	C6	C3	H9	122.812

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	1.013
2	C	1.013
3	C	-0.536
4	C	-0.536
5	C	-0.536
6	C	-0.536
7	O	-0.855
8	O	-0.855
9	H	0.457
10	H	0.457
11	H	0.457
12	H	0.457

<r²>	242.701
(<r²>)^1/2	15.579

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)