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	hartrees
Energy at 0K	-381.476503
Energy at 298.15K	-381.480930
Nuclear repulsion energy	321.790360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3216	3101	0.00
2	A_g	1738	1675	0.00
3	A_g	1680	1620	0.00
4	A_g	1169	1127	0.00
5	A_g	775	747	0.00
6	A_g	454	438	0.00
7	A_u	1017	980	0.00
8	A_u	339	327	0.00
9	B_1g	757	730	0.00
10	B_1u	3198	3083	1.60
11	B_1u	1736	1673	447.84
12	B_1u	1386	1336	4.78
13	B_1u	948	914	19.35
14	B_1u	756	729	0.49
15	B_2g	1017	980	0.00
16	B_2g	784	756	0.00
17	B_2g	231	223	0.00
18	B_2u	3214	3099	4.44
19	B_2u	1648	1589	16.87
20	B_2u	1321	1274	79.18
21	B_2u	1086	1047	44.59
22	B_2u	412	397	25.20
23	B_3g	3198	3083	0.00
24	B_3g	1399	1349	0.00
25	B_3g	1238	1193	0.00
26	B_3g	602	580	0.00
27	B_3g	456	440	0.00
28	B_3u	902	869	82.91
29	B_3u	514	495	4.29
30	B_3u	94	91	15.37

Atom	y (Å)	z (Å)
C1	0.000	1.443
C2	0.000	-1.443
C3	1.271	0.672
C4	-1.271	0.672
C5	-1.271	-0.672
C6	1.271	-0.672
O7	0.000	2.670
O8	0.000	-2.670
H9	2.185	1.259
H10	-2.185	1.259
H11	-2.185	-1.259
H12	2.185	-1.259

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8864	1.4864	1.4864	2.4679	2.4679	1.2271	4.1135	2.1924	2.1924	3.4752	3.4752
C2	2.8864		2.4679	2.4679	1.4864	1.4864	4.1135	1.2271	3.4752	3.4752	2.1924	2.1924
C3	1.4864	2.4679		2.5418	2.8755	1.3446	2.3679	3.5761	1.0862	3.5051	3.9589	2.1370
C4	1.4864	2.4679	2.5418		1.3446	2.8755	2.3679	3.5761	3.5051	1.0862	2.1370	3.9589
C5	2.4679	1.4864	2.8755	1.3446		2.5418	3.5761	2.3679	3.9589	2.1370	1.0862	3.5051
C6	2.4679	1.4864	1.3446	2.8755	2.5418		3.5761	2.3679	2.1370	3.9589	3.5051	1.0862
O7	1.2271	4.1135	2.3679	2.3679	3.5761	3.5761		5.3406	2.6007	2.6007	4.4962	4.4962
O8	4.1135	1.2271	3.5761	3.5761	2.3679	2.3679	5.3406		4.4962	4.4962	2.6007	2.6007
H9	2.1924	3.4752	1.0862	3.5051	3.9589	2.1370	2.6007	4.4962		4.3694	5.0434	2.5188
H10	2.1924	3.4752	3.5051	1.0862	2.1370	3.9589	2.6007	4.4962	4.3694		2.5188	5.0434
H11	3.4752	2.1924	3.9589	2.1370	1.0862	3.5051	4.4962	2.6007	5.0434	2.5188		4.3694
H12	3.4752	2.1924	2.1370	3.9589	3.5051	1.0862	4.4962	2.6007	2.5188	5.0434	4.3694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.240	C1	C3	H9	116.041
C1	C4	C5	121.240	C1	C4	H10	116.041
C2	C5	C4	121.240	C2	C5	H11	116.041
C2	C6	C3	121.240	C2	C6	H12	116.041
C3	C1	C4	117.520	C3	C1	O7	121.240
C3	C6	H12	122.719	C4	C1	O7	121.240
C4	C5	H11	122.719	C5	C2	C6	117.520
C5	C2	O8	121.240	C5	C4	H10	122.719
C6	C2	O8	121.240	C6	C3	H9	122.719

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: B3LYP/6-31+G**

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	-0.087
2	C	-0.087
3	C	0.106
4	C	0.106
5	C	0.106
6	C	0.106
7	O	-0.446
8	O	-0.446
9	H	0.160
10	H	0.160
11	H	0.160
12	H	0.160

<r²>	244.891
(<r²>)^1/2	15.649

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)