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	hartrees
Energy at 0K	-381.413750
Energy at 298.15K	-381.418238
HF Energy	-381.413750
Nuclear repulsion energy	323.307282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3220	3080	0.00
2	A_g	1816	1737	0.00
3	A_g	1722	1647	0.00
4	A_g	1169	1118	0.00
5	A_g	775	741	0.00
6	A_g	456	436	0.00
7	A_u	1039	994	0.00
8	A_u	343	328	0.00
9	B_1g	766	733	0.00
10	B_1u	3199	3060	1.86
11	B_1u	1810	1731	443.60
12	B_1u	1382	1322	9.01
13	B_1u	949	908	16.48
14	B_1u	756	724	0.14
15	B_2g	1035	990	0.00
16	B_2g	812	776	0.00
17	B_2g	226	216	0.00
18	B_2u	3217	3077	4.15
19	B_2u	1693	1619	16.56
20	B_2u	1326	1268	85.31
21	B_2u	1090	1042	53.37
22	B_2u	419	400	26.66
23	B_3g	3199	3060	0.00
24	B_3g	1404	1343	0.00
25	B_3g	1235	1182	0.00
26	B_3g	605	579	0.00
27	B_3g	454	434	0.00
28	B_3u	921	881	91.16
29	B_3u	521	499	4.66
30	B_3u	92	88	13.36

Atom	y (Å)	z (Å)
C1	0.000	1.449
C2	0.000	-1.449
C3	1.269	0.667
C4	-1.269	0.667
C5	-1.269	-0.667
C6	1.269	-0.667
O7	0.000	2.656
O8	0.000	-2.656
H9	2.181	1.254
H10	-2.181	1.254
H11	-2.181	-1.254
H12	2.181	-1.254

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8976	1.4908	1.4908	2.4673	2.4673	1.2075	4.1051	2.1901	2.1901	3.4733	3.4733
C2	2.8976		2.4673	2.4673	1.4908	1.4908	4.1051	1.2075	3.4733	3.4733	2.1901	2.1901
C3	1.4908	2.4673		2.5387	2.8678	1.3338	2.3599	3.5574	1.0847	3.5003	3.9494	2.1265
C4	1.4908	2.4673	2.5387		1.3338	2.8678	2.3599	3.5574	3.5003	1.0847	2.1265	3.9494
C5	2.4673	1.4908	2.8678	1.3338		2.5387	3.5574	2.3599	3.9494	2.1265	1.0847	3.5003
C6	2.4673	1.4908	1.3338	2.8678	2.5387		3.5574	2.3599	2.1265	3.9494	3.5003	1.0847
O7	1.2075	4.1051	2.3599	2.3599	3.5574	3.5574		5.3126	2.5932	2.5932	4.4777	4.4777
O8	4.1051	1.2075	3.5574	3.5574	2.3599	2.3599	5.3126		4.4777	4.4777	2.5932	2.5932
H9	2.1901	3.4733	1.0847	3.5003	3.9494	2.1265	2.5932	4.4777		4.3628	5.0323	2.5081
H10	2.1901	3.4733	3.5003	1.0847	2.1265	3.9494	2.5932	4.4777	4.3628		2.5081	5.0323
H11	3.4733	2.1901	3.9494	2.1265	1.0847	3.5003	4.4777	2.5932	5.0323	2.5081		4.3628
H12	3.4733	2.1901	2.1265	3.9494	3.5003	1.0847	4.4777	2.5932	2.5081	5.0323	4.3628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.632	C1	C3	H9	115.594
C1	C4	C5	121.632	C1	C4	H10	115.594
C2	C5	C4	121.632	C2	C5	H11	115.594
C2	C6	C3	121.632	C2	C6	H12	115.594
C3	C1	C4	116.735	C3	C1	O7	121.632
C3	C6	H12	122.774	C4	C1	O7	121.632
C4	C5	H11	122.774	C5	C2	C6	116.735
C5	C2	O8	121.632	C5	C4	H10	122.774
C6	C2	O8	121.632	C6	C3	H9	122.774

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: wB97X-D/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	0.223
2	C	0.223
3	C	-0.118
4	C	-0.118
5	C	-0.118
6	C	-0.118
7	O	-0.284
8	O	-0.284
9	H	0.148
10	H	0.148
11	H	0.148
12	H	0.148

<r²>	242.111
(<r²>)^1/2	15.560

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)