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	hartrees
Energy at 0K	-381.020589
Energy at 298.15K	-381.025029
HF Energy	-381.020589
Nuclear repulsion energy	322.924459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3249	3088	0.00
2	A_g	1801	1711	0.00
3	A_g	1722	1636	0.00
4	A_g	1174	1115	0.00
5	A_g	792	753	0.00
6	A_g	455	432	0.00
7	A_u	1023	972	0.00
8	A_u	337	321	0.00
9	B_1g	762	724	0.00
10	B_1u	3230	3069	1.99
11	B_1u	1801	1712	352.45
12	B_1u	1395	1326	7.86
13	B_1u	956	908	16.17
14	B_1u	766	728	0.97
15	B_2g	1031	980	0.00
16	B_2g	803	763	0.00
17	B_2g	237	226	0.00
18	B_2u	3247	3086	4.35
19	B_2u	1689	1605	18.56
20	B_2u	1347	1280	84.74
21	B_2u	1095	1040	44.40
22	B_2u	415	394	26.44
23	B_3g	3230	3070	0.00
24	B_3g	1420	1350	0.00
25	B_3g	1250	1188	0.00
26	B_3g	606	576	0.00
27	B_3g	449	426	0.00
28	B_3u	912	867	87.37
29	B_3u	515	489	3.01
30	B_3u	97	92	12.95

Atom	y (Å)	z (Å)
C1	0.000	1.441
C2	0.000	-1.441
C3	1.266	0.670
C4	-1.266	0.670
C5	-1.266	-0.670
C6	1.266	-0.670
O7	0.000	2.661
O8	0.000	-2.661
H9	2.179	1.258
H10	-2.179	1.258
H11	-2.179	-1.258
H12	2.179	-1.258

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8812	1.4817	1.4817	2.4610	2.4610	1.2199	4.1011	2.1867	2.1867	3.4689	3.4689
C2	2.8812		2.4610	2.4610	1.4817	1.4817	4.1011	1.2199	3.4689	3.4689	2.1867	2.1867
C3	1.4817	2.4610		2.5311	2.8640	1.3400	2.3587	3.5629	1.0866	3.4946	3.9478	2.1339
C4	1.4817	2.4610	2.5311		1.3400	2.8640	2.3587	3.5629	3.4946	1.0866	2.1339	3.9478
C5	2.4610	1.4817	2.8640	1.3400		2.5311	3.5629	2.3587	3.9478	2.1339	1.0866	3.4946
C6	2.4610	1.4817	1.3400	2.8640	2.5311		3.5629	2.3587	2.1339	3.9478	3.4946	1.0866
O7	1.2199	4.1011	2.3587	2.3587	3.5629	3.5629		5.3210	2.5912	2.5912	4.4840	4.4840
O8	4.1011	1.2199	3.5629	3.5629	2.3587	2.3587	5.3210		4.4840	4.4840	2.5912	2.5912
H9	2.1867	3.4689	1.0866	3.4946	3.9478	2.1339	2.5912	4.4840		4.3582	5.0328	2.5169
H10	2.1867	3.4689	3.4946	1.0866	2.1339	3.9478	2.5912	4.4840	4.3582		2.5169	5.0328
H11	3.4689	2.1867	3.9478	2.1339	1.0866	3.4946	4.4840	2.5912	5.0328	2.5169		4.3582
H12	3.4689	2.1867	2.1339	3.9478	3.4946	1.0866	4.4840	2.5912	2.5169	5.0328	4.3582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.337	C1	C3	H9	115.878
C1	C4	C5	121.337	C1	C4	H10	115.878
C2	C5	C4	121.337	C2	C5	H11	115.878
C2	C6	C3	121.337	C2	C6	H12	115.878
C3	C1	C4	117.327	C3	C1	O7	121.337
C3	C6	H12	122.786	C4	C1	O7	121.337
C4	C5	H11	122.786	C5	C2	C6	117.327
C5	C2	O8	121.337	C5	C4	H10	122.786
C6	C2	O8	121.337	C6	C3	H9	122.786

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: PBE1PBE/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	0.431
2	C	0.431
3	C	-0.200
4	C	-0.200
5	C	-0.200
6	C	-0.200
7	O	-0.453
8	O	-0.453
9	H	0.211
10	H	0.211
11	H	0.211
12	H	0.211

<r²>	242.129
(<r²>)^1/2	15.560

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)