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	hartrees
Energy at 0K	-381.016755
Energy at 298.15K	-381.021000
Nuclear repulsion energy	320.340035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3147	3104	0.00
2	A_g	1676	1653	0.00
3	A_g	1637	1614	0.00
4	A_g	1126	1111	0.00
5	A_g	764	754	0.00
6	A_g	442	436	0.00
7	A_u	976	963	0.00
8	A_u	317	312	0.00
9	B_1g	734	724	0.00
10	B_1u	3127	3084	3.44
11	B_1u	1683	1660	262.58
12	B_1u	1339	1320	6.55
13	B_1u	919	906	16.62
14	B_1u	738	728	1.08
15	B_2g	987	973	0.00
16	B_2g	774	764	0.00
17	B_2g	227	224	0.00
18	B_2u	3144	3101	7.95
19	B_2u	1599	1577	18.01
20	B_2u	1287	1269	74.79
21	B_2u	1049	1035	44.09
22	B_2u	397	392	21.59
23	B_3g	3127	3085	0.00
24	B_3g	1357	1338	0.00
25	B_3g	1195	1179	0.00
26	B_3g	584	576	0.00
27	B_3g	434	428	0.00
28	B_3u	877	865	68.02
29	B_3u	496	489	3.31
30	B_3u	95	94	11.08

Atom	y (Å)	z (Å)
C1	0.000	1.451
C2	0.000	-1.451
C3	1.270	0.677
C4	-1.270	0.677
C5	-1.270	-0.677
C6	1.270	-0.677
O7	0.000	2.688
O8	0.000	-2.688
H9	2.191	1.269
H10	-2.191	1.269
H11	-2.191	-1.269
H12	2.191	-1.269

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.9013	1.4874	1.4874	2.4778	2.4778	1.2376	4.1389	2.1980	2.1980	3.4923	3.4923
C2	2.9013		2.4778	2.4778	1.4874	1.4874	4.1389	1.2376	3.4923	3.4923	2.1980	2.1980
C3	1.4874	2.4778		2.5406	2.8786	1.3535	2.3790	3.5968	1.0945	3.5112	3.9704	2.1527
C4	1.4874	2.4778	2.5406		1.3535	2.8786	2.3790	3.5968	3.5112	1.0945	2.1527	3.9704
C5	2.4778	1.4874	2.8786	1.3535		2.5406	3.5968	2.3790	3.9704	2.1527	1.0945	3.5112
C6	2.4778	1.4874	1.3535	2.8786	2.5406		3.5968	2.3790	2.1527	3.9704	3.5112	1.0945
O7	1.2376	4.1389	2.3790	2.3790	3.5968	3.5968		5.3765	2.6100	2.6100	4.5234	4.5234
O8	4.1389	1.2376	3.5968	3.5968	2.3790	2.3790	5.3765		4.5234	4.5234	2.6100	2.6100
H9	2.1980	3.4923	1.0945	3.5112	3.9704	2.1527	2.6100	4.5234		4.3811	5.0634	2.5386
H10	2.1980	3.4923	3.5112	1.0945	2.1527	3.9704	2.6100	4.5234	4.3811		2.5386	5.0634
H11	3.4923	2.1980	3.9704	2.1527	1.0945	3.5112	4.5234	2.6100	5.0634	2.5386		4.3811
H12	3.4923	2.1980	2.1527	3.9704	3.5112	1.0945	4.5234	2.6100	2.5386	5.0634	4.3811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.351	C1	C3	H9	115.873
C1	C4	C5	121.351	C1	C4	H10	115.873
C2	C5	C4	121.351	C2	C5	H11	115.873
C2	C6	C3	121.351	C2	C6	H12	115.873
C3	C1	C4	117.298	C3	C1	O7	121.351
C3	C6	H12	122.776	C4	C1	O7	121.351
C4	C5	H11	122.776	C5	C2	C6	117.298
C5	C2	O8	121.351	C5	C4	H10	122.776
C6	C2	O8	121.351	C6	C3	H9	122.776

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	0.382
2	C	0.382
3	C	-0.115
4	C	-0.115
5	C	-0.115
6	C	-0.115
7	O	-0.425
8	O	-0.425
9	H	0.136
10	H	0.136
11	H	0.136
12	H	0.136

<r²>	245.589
(<r²>)^1/2	15.671

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)