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	hartrees
Energy at 0K	-381.375437
Energy at 298.15K	-381.379877
Nuclear repulsion energy	322.905356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3247	3091	0.00
2	A_g	1781	1695	0.00
3	A_g	1710	1627	0.00
4	A_g	1171	1114	0.00
5	A_g	789	751	0.00
6	A_g	455	433	0.00
7	A_u	1025	976	0.00
8	A_u	337	321	0.00
9	B_1g	759	722	0.00
10	B_1u	3228	3073	0.95
11	B_1u	1779	1693	460.31
12	B_1u	1390	1323	6.65
13	B_1u	955	909	17.06
14	B_1u	765	728	0.69
15	B_2g	1021	972	0.00
16	B_2g	789	751	0.00
17	B_2g	227	216	0.00
18	B_2u	3245	3089	2.49
19	B_2u	1679	1598	18.96
20	B_2u	1341	1276	83.08
21	B_2u	1093	1040	40.92
22	B_2u	415	395	25.93
23	B_3g	3229	3073	0.00
24	B_3g	1415	1346	0.00
25	B_3g	1249	1188	0.00
26	B_3g	607	577	0.00
27	B_3g	451	430	0.00
28	B_3u	907	863	89.26
29	B_3u	515	490	5.44
30	B_3u	92	87	15.09

Atom	y (Å)	z (Å)
C1	0.000	1.438
C2	0.000	-1.438
C3	1.267	0.670
C4	-1.267	0.670
C5	-1.267	-0.670
C6	1.267	-0.670
O7	0.000	2.660
O8	0.000	-2.660
H9	2.180	1.257
H10	-2.180	1.257
H11	-2.180	-1.257
H12	2.180	-1.257

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8769	1.4815	1.4815	2.4600	2.4600	1.2212	4.0981	2.1872	2.1872	3.4663	3.4663
C2	2.8769		2.4600	2.4600	1.4815	1.4815	4.0981	1.2212	3.4663	3.4663	2.1872	2.1872
C3	1.4815	2.4600		2.5337	2.8665	1.3406	2.3585	3.5628	1.0850	3.4961	3.9488	2.1324
C4	1.4815	2.4600	2.5337		1.3406	2.8665	2.3585	3.5628	3.4961	1.0850	2.1324	3.9488
C5	2.4600	1.4815	2.8665	1.3406		2.5337	3.5628	2.3585	3.9488	2.1324	1.0850	3.4961
C6	2.4600	1.4815	1.3406	2.8665	2.5337		3.5628	2.3585	2.1324	3.9488	3.4961	1.0850
O7	1.2212	4.0981	2.3585	2.3585	3.5628	3.5628		5.3193	2.5921	2.5921	4.4822	4.4822
O8	4.0981	1.2212	3.5628	3.5628	2.3585	2.3585	5.3193		4.4822	4.4822	2.5921	2.5921
H9	2.1872	3.4663	1.0850	3.4961	3.9488	2.1324	2.5921	4.4822		4.3594	5.0322	2.5137
H10	2.1872	3.4663	3.4961	1.0850	2.1324	3.9488	2.5921	4.4822	4.3594		2.5137	5.0322
H11	3.4663	2.1872	3.9488	2.1324	1.0850	3.4961	4.4822	2.5921	5.0322	2.5137		4.3594
H12	3.4663	2.1872	2.1324	3.9488	3.4961	1.0850	4.4822	2.5921	2.5137	5.0322	4.3594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.229	C1	C3	H9	116.050
C1	C4	C5	121.229	C1	C4	H10	116.050
C2	C5	C4	121.229	C2	C5	H11	116.050
C2	C6	C3	121.229	C2	C6	H12	116.050
C3	C1	C4	117.543	C3	C1	O7	121.229
C3	C6	H12	122.722	C4	C1	O7	121.229
C4	C5	H11	122.722	C5	C2	C6	117.543
C5	C2	O8	121.229	C5	C4	H10	122.722
C6	C2	O8	121.229	C6	C3	H9	122.722

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: mPW1PW91/6-31+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	-0.263
2	C	-0.263
3	C	0.146
4	C	0.146
5	C	0.146
6	C	0.146
7	O	-0.418
8	O	-0.418
9	H	0.194
10	H	0.194
11	H	0.194
12	H	0.194

<r²>	243.011
(<r²>)^1/2	15.589

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)