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	hartrees
Energy at 0K	-381.320116
Energy at 298.15K	-381.324584
HF Energy	-381.320116
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3249	3082	0.00
2	A_g	1834	1739	0.00
3	A_g	1736	1647	0.00
4	A_g	1184	1123	0.00
5	A_g	782	742	0.00
6	A_g	456	433	0.00
7	A_u	1038	985	0.00
8	A_u	346	328	0.00
9	B_1g	771	732	0.00
10	B_1u	3230	3064	2.03
11	B_1u	1827	1733	395.73
12	B_1u	1400	1328	8.79
13	B_1u	955	906	16.00
14	B_1u	759	720	0.25
15	B_2g	1043	990	0.00
16	B_2g	805	763	0.00
17	B_2g	237	225	0.00
18	B_2u	3247	3080	5.16
19	B_2u	1708	1620	15.75
20	B_2u	1343	1274	87.02
21	B_2u	1101	1045	48.70
22	B_2u	418	396	27.40
23	B_3g	3230	3064	0.00
24	B_3g	1419	1346	0.00
25	B_3g	1250	1186	0.00
26	B_3g	605	574	0.00
27	B_3g	454	430	0.00
28	B_3u	918	871	92.19
29	B_3u	521	495	2.35
30	B_3u	97	92	13.65

Atom	y (Å)	z (Å)
C1	0.000	1.451
C2	0.000	-1.451
C3	1.271	0.669
C4	-1.271	0.669
C5	-1.271	-0.669
C6	1.271	-0.669
O7	0.000	2.665
O8	0.000	-2.665
H9	2.185	1.257
H10	-2.185	1.257
H11	-2.185	-1.257
H12	2.185	-1.257

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.9027	1.4926	1.4926	2.4720	2.4720	1.2135	4.1161	2.1934	2.1934	3.4795	3.4795
C2	2.9027		2.4720	2.4720	1.4926	1.4926	4.1161	1.2135	3.4795	3.4795	2.1934	2.1934
C3	1.4926	2.4720		2.5421	2.8726	1.3377	2.3663	3.5678	1.0865	3.5055	3.9561	2.1315
C4	1.4926	2.4720	2.5421		1.3377	2.8726	2.3663	3.5678	3.5055	1.0865	2.1315	3.9561
C5	2.4720	1.4926	2.8726	1.3377		2.5421	3.5678	2.3663	3.9561	2.1315	1.0865	3.5055
C6	2.4720	1.4926	1.3377	2.8726	2.5421		3.5678	2.3663	2.1315	3.9561	3.5055	1.0865
O7	1.2135	4.1161	2.3663	2.3663	3.5678	3.5678		5.3296	2.5991	2.5991	4.4891	4.4891
O8	4.1161	1.2135	3.5678	3.5678	2.3663	2.3663	5.3296		4.4891	4.4891	2.5991	2.5991
H9	2.1934	3.4795	1.0865	3.5055	3.9561	2.1315	2.5991	4.4891		4.3695	5.0409	2.5137
H10	2.1934	3.4795	3.5055	1.0865	2.1315	3.9561	2.5991	4.4891	4.3695		2.5137	5.0409
H11	3.4795	2.1934	3.9561	2.1315	1.0865	3.5055	4.4891	2.5991	5.0409	2.5137		4.3695
H12	3.4795	2.1934	2.1315	3.9561	3.5055	1.0865	4.4891	2.5991	2.5137	5.0409	4.3695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.617	C1	C3	H9	115.621
C1	C4	C5	121.617	C1	C4	H10	115.621
C2	C5	C4	121.617	C2	C5	H11	115.621
C2	C6	C3	121.617	C2	C6	H12	115.621
C3	C1	C4	116.766	C3	C1	O7	121.617
C3	C6	H12	122.762	C4	C1	O7	121.617
C4	C5	H11	122.762	C5	C2	C6	116.766
C5	C2	O8	121.617	C5	C4	H10	122.762
C6	C2	O8	121.617	C6	C3	H9	122.762

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: wB97X-D/6-31G*

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	0.439
2	C	0.439
3	C	-0.201
4	C	-0.201
5	C	-0.201
6	C	-0.201
7	O	-0.457
8	O	-0.457
9	H	0.210
10	H	0.210
11	H	0.210
12	H	0.210

<r²>	242.504
(<r²>)^1/2	15.573

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)