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	hartrees
Energy at 0K	-381.330171
Energy at 298.15K	-381.334648
Nuclear repulsion energy	322.253478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3219	3106	0.00
2	A_g	1768	1706	0.00
3	A_g	1700	1641	0.00
4	A_g	1143	1103	0.00
5	A_g	785	758	0.00
6	A_g	452	436	0.00
7	A_u	1025	989	0.00
8	A_u	337	325	0.00
9	B_1g	763	737	0.00
10	B_1u	3198	3086	2.33
11	B_1u	1769	1707	356.54
12	B_1u	1363	1315	7.31
13	B_1u	941	908	16.12
14	B_1u	759	733	1.29
15	B_2g	1032	996	0.00
16	B_2g	821	792	0.00
17	B_2g	240	232	0.00
18	B_2u	3216	3104	3.83
19	B_2u	1669	1611	19.44
20	B_2u	1323	1277	81.02
21	B_2u	1072	1034	44.30
22	B_2u	412	398	23.73
23	B_3g	3199	3087	0.00
24	B_3g	1398	1349	0.00
25	B_3g	1224	1181	0.00
26	B_3g	602	581	0.00
27	B_3g	446	431	0.00
28	B_3u	919	887	70.86
29	B_3u	518	500	3.95
30	B_3u	96	92	11.72

Atom	y (Å)	z (Å)
C1	0.000	1.445
C2	0.000	-1.445
C3	1.266	0.672
C4	-1.266	0.672
C5	-1.266	-0.672
C6	1.266	-0.672
O7	0.000	2.667
O8	0.000	-2.667
H9	2.185	1.263
H10	-2.185	1.263
H11	-2.185	-1.263
H12	2.185	-1.263

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8908	1.4838	1.4838	2.4670	2.4670	1.2214	4.1122	2.1930	2.1930	3.4802	3.4802
C2	2.8908		2.4670	2.4670	1.4838	1.4838	4.1122	1.2214	3.4802	3.4802	2.1930	2.1930
C3	1.4838	2.4670		2.5325	2.8670	1.3438	2.3628	3.5707	1.0929	3.5019	3.9570	2.1422
C4	1.4838	2.4670	2.5325		1.3438	2.8670	2.3628	3.5707	3.5019	1.0929	2.1422	3.9570
C5	2.4670	1.4838	2.8670	1.3438		2.5325	3.5707	2.3628	3.9570	2.1422	1.0929	3.5019
C6	2.4670	1.4838	1.3438	2.8670	2.5325		3.5707	2.3628	2.1422	3.9570	3.5019	1.0929
O7	1.2214	4.1122	2.3628	2.3628	3.5707	3.5707		5.3336	2.5973	2.5973	4.4967	4.4967
O8	4.1122	1.2214	3.5707	3.5707	2.3628	2.3628	5.3336		4.4967	4.4967	2.5973	2.5973
H9	2.1930	3.4802	1.0929	3.5019	3.9570	2.1422	2.5973	4.4967		4.3708	5.0483	2.5262
H10	2.1930	3.4802	3.5019	1.0929	2.1422	3.9570	2.5973	4.4967	4.3708		2.5262	5.0483
H11	3.4802	2.1930	3.9570	2.1422	1.0929	3.5019	4.4967	2.5973	5.0483	2.5262		4.3708
H12	3.4802	2.1930	2.1422	3.9570	3.5019	1.0929	4.4967	2.5973	2.5262	5.0483	4.3708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.418	C1	C3	H9	115.832
C1	C4	C5	121.418	C1	C4	H10	115.832
C2	C5	C4	121.418	C2	C5	H11	115.832
C2	C6	C3	121.418	C2	C6	H12	115.832
C3	C1	C4	117.164	C3	C1	O7	121.418
C3	C6	H12	122.751	C4	C1	O7	121.418
C4	C5	H11	122.751	C5	C2	C6	117.164
C5	C2	O8	121.418	C5	C4	H10	122.751
C6	C2	O8	121.418	C6	C3	H9	122.751

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: B3PW91/cc-pVDZ

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	0.106
2	C	0.106
3	C	0.010
4	C	0.010
5	C	0.010
6	C	0.010
7	O	-0.200
8	O	-0.200
9	H	0.037
10	H	0.037
11	H	0.037
12	H	0.037

<r²>	243.168
(<r²>)^1/2	15.594

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)