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	hartrees
Energy at 0K	-381.160177
Energy at 298.15K	-381.164444
HF Energy	-381.160177
Nuclear repulsion energy	321.612180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3123	3085	0.00
2	A_g	1649	1629	0.00
3	A_g	1623	1603	0.00
4	A_g	1126	1112	0.00
5	A_g	761	752	0.00
6	A_g	442	437	0.00
7	A_u	990	978	0.00
8	A_u	319	315	0.00
9	B_1g	735	726	0.00
10	B_1u	3103	3065	3.22
11	B_1u	1655	1635	330.25
12	B_1u	1339	1323	6.11
13	B_1u	923	911	18.17
14	B_1u	738	729	0.53
15	B_2g	995	983	0.00
16	B_2g	791	782	0.00
17	B_2g	219	216	0.00
18	B_2u	3120	3082	6.05
19	B_2u	1588	1569	19.22
20	B_2u	1281	1266	67.29
21	B_2u	1049	1036	43.55
22	B_2u	399	394	20.74
23	B_3g	3103	3066	0.00
24	B_3g	1353	1337	0.00
25	B_3g	1198	1183	0.00
26	B_3g	584	577	0.00
27	B_3g	438	432	0.00
28	B_3u	887	876	66.41
29	B_3u	497	491	5.51
30	B_3u	90	88	12.57

Atom	y (Å)	z (Å)
C1	0.000	1.457
C2	0.000	-1.457
C3	1.269	0.673
C4	-1.269	0.673
C5	-1.269	-0.673
C6	1.269	-0.673
O7	0.000	2.678
O8	0.000	-2.678
H9	2.186	1.265
H10	-2.186	1.265
H11	-2.186	-1.265
H12	2.186	-1.265

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.9147	1.4922	1.4922	2.4793	2.4793	1.2209	4.1355	2.1943	2.1943	3.4912	3.4912
C2	2.9147		2.4793	2.4793	1.4922	1.4922	4.1355	1.2209	3.4912	3.4912	2.1943	2.1943
C3	1.4922	2.4793		2.5383	2.8727	1.3451	2.3735	3.5831	1.0915	3.5054	3.9612	2.1434
C4	1.4922	2.4793	2.5383		1.3451	2.8727	2.3735	3.5831	3.5054	1.0915	2.1434	3.9612
C5	2.4793	1.4922	2.8727	1.3451		2.5383	3.5831	2.3735	3.9612	2.1434	1.0915	3.5054
C6	2.4793	1.4922	1.3451	2.8727	2.5383		3.5831	2.3735	2.1434	3.9612	3.5054	1.0915
O7	1.2209	4.1355	2.3735	2.3735	3.5831	3.5831		5.3564	2.6030	2.6030	4.5085	4.5085
O8	4.1355	1.2209	3.5831	3.5831	2.3735	2.3735	5.3564		4.5085	4.5085	2.6030	2.6030
H9	2.1943	3.4912	1.0915	3.5054	3.9612	2.1434	2.6030	4.5085		4.3718	5.0510	2.5298
H10	2.1943	3.4912	3.5054	1.0915	2.1434	3.9612	2.6030	4.5085	4.3718		2.5298	5.0510
H11	3.4912	2.1943	3.9612	2.1434	1.0915	3.5054	4.5085	2.6030	5.0510	2.5298		4.3718
H12	3.4912	2.1943	2.1434	3.9612	3.5054	1.0915	4.5085	2.6030	2.5298	5.0510	4.3718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.730	C1	C3	H9	115.401
C1	C4	C5	121.730	C1	C4	H10	115.401
C2	C5	C4	121.730	C2	C5	H11	115.401
C2	C6	C3	121.730	C2	C6	H12	115.401
C3	C1	C4	116.539	C3	C1	O7	121.730
C3	C6	H12	122.869	C4	C1	O7	121.730
C4	C5	H11	122.869	C5	C2	C6	116.539
C5	C2	O8	121.730	C5	C4	H10	122.869
C6	C2	O8	121.730	C6	C3	H9	122.869

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: PBEPBE/Def2TZVPP

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	0.205
2	C	0.205
3	C	-0.109
4	C	-0.109
5	C	-0.109
6	C	-0.109
7	O	-0.234
8	O	-0.234
9	H	0.124
10	H	0.124
11	H	0.124
12	H	0.124

<r²>	244.644
(<r²>)^1/2	15.641

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)