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	hartrees
Energy at 0K	-381.394811
Energy at 298.15K	-381.399255
Nuclear repulsion energy	323.173240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3206	3088	0.00
2	A_g	1758	1693	0.00
3	A_g	1693	1630	0.00
4	A_g	1158	1115	0.00
5	A_g	777	748	0.00
6	A_g	453	437	0.00
7	A_u	1023	985	0.00
8	A_u	333	321	0.00
9	B_1g	757	729	0.00
10	B_1u	3186	3069	2.49
11	B_1u	1760	1695	386.59
12	B_1u	1374	1323	7.23
13	B_1u	945	910	17.74
14	B_1u	757	729	0.64
15	B_2g	1022	985	0.00
16	B_2g	807	777	0.00
17	B_2g	228	220	0.00
18	B_2u	3204	3085	4.73
19	B_2u	1658	1596	18.43
20	B_2u	1319	1270	81.32
21	B_2u	1080	1040	51.44
22	B_2u	413	398	25.21
23	B_3g	3187	3069	0.00
24	B_3g	1395	1344	0.00
25	B_3g	1229	1184	0.00
26	B_3g	602	580	0.00
27	B_3g	449	432	0.00
28	B_3u	913	879	85.91
29	B_3u	514	495	5.29
30	B_3u	92	89	12.85

Atom	y (Å)	z (Å)
C1	0.000	1.442
C2	0.000	-1.442
C3	1.265	0.669
C4	-1.265	0.669
C5	-1.265	-0.669
C6	1.265	-0.669
O7	0.000	2.658
O8	0.000	-2.658
H9	2.178	1.256
H10	-2.178	1.256
H11	-2.178	-1.256
H12	2.178	-1.256

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8838	1.4823	1.4823	2.4609	2.4609	1.2165	4.1004	2.1855	2.1855	3.4673	3.4673
C2	2.8838		2.4609	2.4609	1.4823	1.4823	4.1004	1.2165	3.4673	3.4673	2.1855	2.1855
C3	1.4823	2.4609		2.5297	2.8618	1.3380	2.3575	3.5597	1.0853	3.4922	3.9442	2.1307
C4	1.4823	2.4609	2.5297		1.3380	2.8618	2.3575	3.5597	3.4922	1.0853	2.1307	3.9442
C5	2.4609	1.4823	2.8618	1.3380		2.5297	3.5597	2.3575	3.9442	2.1307	1.0853	3.4922
C6	2.4609	1.4823	1.3380	2.8618	2.5297		3.5597	2.3575	2.1307	3.9442	3.4922	1.0853
O7	1.2165	4.1004	2.3575	2.3575	3.5597	3.5597		5.3169	2.5899	2.5899	4.4796	4.4796
O8	4.1004	1.2165	3.5597	3.5597	2.3575	2.3575	5.3169		4.4796	4.4796	2.5899	2.5899
H9	2.1855	3.4673	1.0853	3.4922	3.9442	2.1307	2.5899	4.4796		4.3551	5.0279	2.5126
H10	2.1855	3.4673	3.4922	1.0853	2.1307	3.9442	2.5899	4.4796	4.3551		2.5126	5.0279
H11	3.4673	2.1855	3.9442	2.1307	1.0853	3.4922	4.4796	2.5899	5.0279	2.5126		4.3551
H12	3.4673	2.1855	2.1307	3.9442	3.4922	1.0853	4.4796	2.5899	2.5126	5.0279	4.3551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.428	C1	C3	H9	115.813
C1	C4	C5	121.428	C1	C4	H10	115.813
C2	C5	C4	121.428	C2	C5	H11	115.813
C2	C6	C3	121.428	C2	C6	H12	115.813
C3	C1	C4	117.145	C3	C1	O7	121.428
C3	C6	H12	122.759	C4	C1	O7	121.428
C4	C5	H11	122.759	C5	C2	C6	117.145
C5	C2	O8	121.428	C5	C4	H10	122.759
C6	C2	O8	121.428	C6	C3	H9	122.759

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: B3PW91/6-311G**

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	0.224
2	C	0.224
3	C	-0.109
4	C	-0.109
5	C	-0.109
6	C	-0.109
7	O	-0.290
8	O	-0.290
9	H	0.142
10	H	0.142
11	H	0.142
12	H	0.142

<r²>	242.251
(<r²>)^1/2	15.564

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)