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	hartrees
Energy at 0K	-381.367587
Energy at 298.15K	-381.371855
Nuclear repulsion energy	320.141522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3119	3102	0.00
2	A_g	1640	1631	0.00
3	A_g	1613	1604	0.00
4	A_g	1131	1125	0.00
5	A_g	746	742	0.00
6	A_g	441	438	0.00
7	A_u	972	966	0.00
8	A_u	317	315	0.00
9	B_1g	746	742	0.00
10	B_1u	3098	3081	6.15
11	B_1u	1652	1643	261.11
12	B_1u	1339	1332	5.02
13	B_1u	911	906	18.74
14	B_1u	727	723	0.36
15	B_2g	1000	995	0.00
16	B_2g	791	787	0.00
17	B_2g	233	232	0.00
18	B_2u	3116	3099	13.91
19	B_2u	1571	1563	16.70
20	B_2u	1267	1260	63.07
21	B_2u	1039	1033	50.42
22	B_2u	395	393	19.91
23	B_3g	3098	3081	0.00
24	B_3g	1334	1327	0.00
25	B_3g	1177	1171	0.00
26	B_3g	581	577	0.00
27	B_3g	435	433	0.00
28	B_3u	887	882	52.62
29	B_3u	504	501	2.24
30	B_3u	95	95	10.86

Atom	y (Å)	z (Å)
C1	0.000	1.456
C2	0.000	-1.456
C3	1.272	0.676
C4	-1.272	0.676
C5	-1.272	-0.676
C6	1.272	-0.676
O7	0.000	2.690
O8	0.000	-2.690
H9	2.190	1.268
H10	-2.190	1.268
H11	-2.190	-1.268
H12	2.190	-1.268

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.9128	1.4926	1.4926	2.4829	2.4829	1.2336	4.1464	2.1982	2.1982	3.4955	3.4955
C2	2.9128		2.4829	2.4829	1.4926	1.4926	4.1464	1.2336	3.4955	3.4955	2.1982	2.1982
C3	1.4926	2.4829		2.5444	2.8811	1.3517	2.3823	3.5982	1.0923	3.5125	3.9706	2.1496
C4	1.4926	2.4829	2.5444		1.3517	2.8811	2.3823	3.5982	3.5125	1.0923	2.1496	3.9706
C5	2.4829	1.4926	2.8811	1.3517		2.5444	3.5982	2.3823	3.9706	2.1496	1.0923	3.5125
C6	2.4829	1.4926	1.3517	2.8811	2.5444		3.5982	2.3823	2.1496	3.9706	3.5125	1.0923
O7	1.2336	4.1464	2.3823	2.3823	3.5982	3.5982		5.3800	2.6112	2.6112	4.5235	4.5235
O8	4.1464	1.2336	3.5982	3.5982	2.3823	2.3823	5.3800		4.5235	4.5235	2.6112	2.6112
H9	2.1982	3.4955	1.0923	3.5125	3.9706	2.1496	2.6112	4.5235		4.3802	5.0613	2.5359
H10	2.1982	3.4955	3.5125	1.0923	2.1496	3.9706	2.6112	4.5235	4.3802		2.5359	5.0613
H11	3.4955	2.1982	3.9706	2.1496	1.0923	3.5125	4.5235	2.6112	5.0613	2.5359		4.3802
H12	3.4955	2.1982	2.1496	3.9706	3.5125	1.0923	4.5235	2.6112	2.5359	5.0613	4.3802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.532	C1	C3	H9	115.641
C1	C4	C5	121.532	C1	C4	H10	115.641
C2	C5	C4	121.532	C2	C5	H11	115.641
C2	C6	C3	121.532	C2	C6	H12	115.641
C3	C1	C4	116.935	C3	C1	O7	121.532
C3	C6	H12	122.826	C4	C1	O7	121.532
C4	C5	H11	122.826	C5	C2	C6	116.935
C5	C2	O8	121.532	C5	C4	H10	122.826
C6	C2	O8	121.532	C6	C3	H9	122.826

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: BLYP/6-31G(2df,p)

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	0.360
2	C	0.360
3	C	-0.146
4	C	-0.146
5	C	-0.146
6	C	-0.146
7	O	-0.287
8	O	-0.287
9	H	0.109
10	H	0.109
11	H	0.109
12	H	0.109

<r²>	246.104
(<r²>)^1/2	15.688

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)