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	hartrees
Energy at 0K	-381.388229
Energy at 298.15K	-381.392659
Nuclear repulsion energy	323.138188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3209	3090	0.00
2	A_g	1760	1694	0.00
3	A_g	1695	1632	0.00
4	A_g	1167	1124	0.00
5	A_g	778	749	0.00
6	A_g	454	437	0.00
7	A_u	1017	979	0.00
8	A_u	334	321	0.00
9	B_1g	756	727	0.00
10	B_1u	3189	3070	5.40
11	B_1u	1761	1696	389.41
12	B_1u	1384	1332	6.15
13	B_1u	949	913	18.59
14	B_1u	758	730	0.59
15	B_2g	1023	985	0.00
16	B_2g	808	778	0.00
17	B_2g	230	222	0.00
18	B_2u	3207	3087	9.58
19	B_2u	1660	1598	18.05
20	B_2u	1324	1274	79.23
21	B_2u	1086	1045	53.74
22	B_2u	413	398	25.34
23	B_3g	3189	3070	0.00
24	B_3g	1402	1350	0.00
25	B_3g	1236	1189	0.00
26	B_3g	602	580	0.00
27	B_3g	450	433	0.00
28	B_3u	912	878	92.08
29	B_3u	513	494	5.82
30	B_3u	93	90	12.69

Atom	y (Å)	z (Å)
C1	0.000	1.443
C2	0.000	-1.443
C3	1.264	0.669
C4	-1.264	0.669
C5	-1.264	-0.669
C6	1.264	-0.669
O7	0.000	2.659
O8	0.000	-2.659
H9	2.179	1.255
H10	-2.179	1.255
H11	-2.179	-1.255
H12	2.179	-1.255

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8854	1.4823	1.4823	2.4614	2.4614	1.2164	4.1018	2.1867	2.1867	3.4678	3.4678
C2	2.8854		2.4614	2.4614	1.4823	1.4823	4.1018	1.2164	3.4678	3.4678	2.1867	2.1867
C3	1.4823	2.4614		2.5289	2.8612	1.3383	2.3577	3.5603	1.0860	3.4926	3.9444	2.1305
C4	1.4823	2.4614	2.5289		1.3383	2.8612	2.3577	3.5603	3.4926	1.0860	2.1305	3.9444
C5	2.4614	1.4823	2.8612	1.3383		2.5289	3.5603	2.3577	3.9444	2.1305	1.0860	3.4926
C6	2.4614	1.4823	1.3383	2.8612	2.5289		3.5603	2.3577	2.1305	3.9444	3.4926	1.0860
O7	1.2164	4.1018	2.3577	2.3577	3.5603	3.5603		5.3182	2.5918	2.5918	4.4798	4.4798
O8	4.1018	1.2164	3.5603	3.5603	2.3577	2.3577	5.3182		4.4798	4.4798	2.5918	2.5918
H9	2.1867	3.4678	1.0860	3.4926	3.9444	2.1305	2.5918	4.4798		4.3573	5.0288	2.5106
H10	2.1867	3.4678	3.4926	1.0860	2.1305	3.9444	2.5918	4.4798	4.3573		2.5106	5.0288
H11	3.4678	2.1867	3.9444	2.1305	1.0860	3.4926	4.4798	2.5918	5.0288	2.5106		4.3573
H12	3.4678	2.1867	2.1305	3.9444	3.4926	1.0860	4.4798	2.5918	2.5106	5.0288	4.3573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.458	C1	C3	H9	115.876
C1	C4	C5	121.458	C1	C4	H10	115.876
C2	C5	C4	121.458	C2	C5	H11	115.876
C2	C6	C3	121.458	C2	C6	H12	115.876
C3	C1	C4	117.084	C3	C1	O7	121.458
C3	C6	H12	122.666	C4	C1	O7	121.458
C4	C5	H11	122.666	C5	C2	C6	117.084
C5	C2	O8	121.458	C5	C4	H10	122.666
C6	C2	O8	121.458	C6	C3	H9	122.666

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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Number	Element	Mulliken
1	C	0.293
2	C	0.293
3	C	-0.238
4	C	-0.238
5	C	-0.238
6	C	-0.238
7	O	-0.297
8	O	-0.297
9	H	0.240
10	H	0.240
11	H	0.240
12	H	0.240

<r²>	242.326
(<r²>)^1/2	15.567

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)