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	hartrees
Energy at 0K	-381.296549
Energy at 298.15K	-381.301051
HF Energy	-380.841799
Nuclear repulsion energy	323.152273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3220	3090	0.00
2	A_g	1712	1642	0.00
3	A_g	1661	1594	0.00
4	A_g	1167	1120	0.00
5	A_g	778	746	0.00
6	A_g	454	436	0.00
7	A_u	1031	989	0.00
8	A_u	342	328	0.00
9	B_1g	769	738	0.00
10	B_1u	3201	3071	1.31
11	B_1u	1710	1641	315.22
12	B_1u	1390	1333	5.40
13	B_1u	956	917	16.96
14	B_1u	757	727	0.20
15	B_2g	1034	992	0.00
16	B_2g	812	779	0.00
17	B_2g	237	228	0.00
18	B_2u	3218	3088	3.81
19	B_2u	1638	1572	18.26
20	B_2u	1328	1274	74.53
21	B_2u	1087	1043	44.05
22	B_2u	412	395	23.87
23	B_3g	3201	3071	0.00
24	B_3g	1409	1352	0.00
25	B_3g	1243	1193	0.00
26	B_3g	604	579	0.00
27	B_3g	454	435	0.00
28	B_3u	918	881	75.90
29	B_3u	517	496	4.27
30	B_3u	94	90	13.32

Atom	y (Å)	z (Å)
C1	0.000	1.449
C2	0.000	-1.449
C3	1.266	0.669
C4	-1.266	0.669
C5	-1.266	-0.669
C6	1.266	-0.669
O7	0.000	2.663
O8	0.000	-2.663
H9	2.174	1.255
H10	-2.174	1.255
H11	-2.174	-1.255
H12	2.174	-1.255

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8983	1.4869	1.4869	2.4674	2.4674	1.2143	4.1126	2.1831	2.1831	3.4699	3.4699
C2	2.8983		2.4674	2.4674	1.4869	1.4869	4.1126	1.2143	3.4699	3.4699	2.1831	2.1831
C3	1.4869	2.4674		2.5314	2.8632	1.3378	2.3623	3.5646	1.0813	3.4897	3.9415	2.1276
C4	1.4869	2.4674	2.5314		1.3378	2.8632	2.3623	3.5646	3.4897	1.0813	2.1276	3.9415
C5	2.4674	1.4869	2.8632	1.3378		2.5314	3.5646	2.3623	3.9415	2.1276	1.0813	3.4897
C6	2.4674	1.4869	1.3378	2.8632	2.5314		3.5646	2.3623	2.1276	3.9415	3.4897	1.0813
O7	1.2143	4.1126	2.3623	2.3623	3.5646	3.5646		5.3269	2.5909	2.5909	4.4813	4.4813
O8	4.1126	1.2143	3.5646	3.5646	2.3623	2.3623	5.3269		4.4813	4.4813	2.5909	2.5909
H9	2.1831	3.4699	1.0813	3.4897	3.9415	2.1276	2.5909	4.4813		4.3490	5.0212	2.5097
H10	2.1831	3.4699	3.4897	1.0813	2.1276	3.9415	2.5909	4.4813	4.3490		2.5097	5.0212
H11	3.4699	2.1831	3.9415	2.1276	1.0813	3.4897	4.4813	2.5909	5.0212	2.5097		4.3490
H12	3.4699	2.1831	2.1276	3.9415	3.4897	1.0813	4.4813	2.5909	2.5097	5.0212	4.3490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.651	C1	C3	H9	115.535
C1	C4	C5	121.651	C1	C4	H10	115.535
C2	C5	C4	121.651	C2	C5	H11	115.535
C2	C6	C3	121.651	C2	C6	H12	115.535
C3	C1	C4	116.697	C3	C1	O7	121.651
C3	C6	H12	122.814	C4	C1	O7	121.651
C4	C5	H11	122.814	C5	C2	C6	116.697
C5	C2	O8	121.651	C5	C4	H10	122.814
C6	C2	O8	121.651	C6	C3	H9	122.814

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: B2PLYP/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	0.288
2	C	0.288
3	C	-0.154
4	C	-0.154
5	C	-0.154
6	C	-0.154
7	O	-0.310
8	O	-0.310
9	H	0.165
10	H	0.165
11	H	0.165
12	H	0.165

<r²>	242.816
(<r²>)^1/2	15.583

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)