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	hartrees
Energy at 0K	-381.457287
Energy at 298.15K	-381.461816
HF Energy	-381.457287
Nuclear repulsion energy	323.960158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3221	3082	0.00
2	A_g	1800	1722	0.00
3	A_g	1720	1645	0.00
4	A_g	1172	1121	0.00
5	A_g	777	743	0.00
6	A_g	456	436	0.00
7	A_u	1044	999	0.00
8	A_u	348	333	0.00
9	B_1g	775	741	0.00
10	B_1u	3202	3063	1.18
11	B_1u	1793	1715	513.90
12	B_1u	1390	1329	7.99
13	B_1u	956	915	15.31
14	B_1u	757	724	0.00
15	B_2g	1055	1009	0.00
16	B_2g	833	797	0.00
17	B_2g	228	218	0.00
18	B_2u	3219	3079	2.88
19	B_2u	1690	1617	17.21
20	B_2u	1331	1273	80.00
21	B_2u	1091	1044	41.59
22	B_2u	419	401	25.23
23	B_3g	3201	3063	0.00
24	B_3g	1407	1346	0.00
25	B_3g	1246	1192	0.00
26	B_3g	605	579	0.00
27	B_3g	455	435	0.00
28	B_3u	931	891	79.88
29	B_3u	526	503	4.50
30	B_3u	90	86	14.91

Atom	y (Å)	z (Å)
C1	0.000	1.443
C2	0.000	-1.443
C3	1.268	0.665
C4	-1.268	0.665
C5	-1.268	-0.665
C6	1.268	-0.665
O7	0.000	2.650
O8	0.000	-2.650
H9	2.178	1.250
H10	-2.178	1.250
H11	-2.178	-1.250
H12	2.178	-1.250

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8863	1.4874	1.4874	2.4598	2.4598	1.2069	4.0932	2.1866	2.1866	3.4634	3.4634
C2	2.8863		2.4598	2.4598	1.4874	1.4874	4.0932	1.2069	3.4634	3.4634	2.1866	2.1866
C3	1.4874	2.4598		2.5351	2.8626	1.3297	2.3554	3.5490	1.0822	3.4949	3.9418	2.1200
C4	1.4874	2.4598	2.5351		1.3297	2.8626	2.3554	3.5490	3.4949	1.0822	2.1200	3.9418
C5	2.4598	1.4874	2.8626	1.3297		2.5351	3.5490	2.3554	3.9418	2.1200	1.0822	3.4949
C6	2.4598	1.4874	1.3297	2.8626	2.5351		3.5490	2.3554	2.1200	3.9418	3.4949	1.0822
O7	1.2069	4.0932	2.3554	2.3554	3.5490	3.5490		5.3001	2.5893	2.5893	4.4668	4.4668
O8	4.0932	1.2069	3.5490	3.5490	2.3554	2.3554	5.3001		4.4668	4.4668	2.5893	2.5893
H9	2.1866	3.4634	1.0822	3.4949	3.9418	2.1200	2.5893	4.4668		4.3560	5.0222	2.4994
H10	2.1866	3.4634	3.4949	1.0822	2.1200	3.9418	2.5893	4.4668	4.3560		2.4994	5.0222
H11	3.4634	2.1866	3.9418	2.1200	1.0822	3.4949	4.4668	2.5893	5.0222	2.4994		4.3560
H12	3.4634	2.1866	2.1200	3.9418	3.4949	1.0822	4.4668	2.5893	2.4994	5.0222	4.3560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.551	C1	C3	H9	115.733
C1	C4	C5	121.551	C1	C4	H10	115.733
C2	C5	C4	121.551	C2	C5	H11	115.733
C2	C6	C3	121.551	C2	C6	H12	115.733
C3	C1	C4	116.898	C3	C1	O7	121.551
C3	C6	H12	122.716	C4	C1	O7	121.551
C4	C5	H11	122.716	C5	C2	C6	116.898
C5	C2	O8	121.551	C5	C4	H10	122.716
C6	C2	O8	121.551	C6	C3	H9	122.716

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: wB97X-D/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	1.181
2	C	1.181
3	C	-0.696
4	C	-0.696
5	C	-0.696
6	C	-0.696
7	O	-1.008
8	O	-1.008
9	H	0.609
10	H	0.609
11	H	0.609
12	H	0.609

<r²>	241.408
(<r²>)^1/2	15.537

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)