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	hartrees
Energy at 0K	-381.011071
Energy at 298.15K	-381.015304
Nuclear repulsion energy	320.311374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3148	3096	0.00
2	A_g	1677	1649	0.00
3	A_g	1638	1611	0.00
4	A_g	1136	1117	0.00
5	A_g	765	753	0.00
6	A_g	442	435	0.00
7	A_u	975	959	0.00
8	A_u	317	312	0.00
9	B_1g	735	723	0.00
10	B_1u	3128	3076	4.61
11	B_1u	1684	1656	264.08
12	B_1u	1349	1326	5.49
13	B_1u	923	908	17.23
14	B_1u	739	727	1.05
15	B_2g	989	973	0.00
16	B_2g	775	763	0.00
17	B_2g	228	224	0.00
18	B_2u	3145	3093	9.92
19	B_2u	1601	1574	17.96
20	B_2u	1293	1271	71.94
21	B_2u	1055	1037	46.87
22	B_2u	398	391	21.71
23	B_3g	3128	3077	0.00
24	B_3g	1362	1340	0.00
25	B_3g	1203	1183	0.00
26	B_3g	585	575	0.00
27	B_3g	436	428	0.00
28	B_3u	878	864	70.31
29	B_3u	497	488	3.44
30	B_3u	95	93	10.99

Atom	y (Å)	z (Å)
C1	0.000	1.451
C2	0.000	-1.451
C3	1.270	0.677
C4	-1.270	0.677
C5	-1.270	-0.677
C6	1.270	-0.677
O7	0.000	2.689
O8	0.000	-2.689
H9	2.191	1.270
H10	-2.191	1.270
H11	-2.191	-1.270
H12	2.191	-1.270

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.9018	1.4874	1.4874	2.4781	2.4781	1.2376	4.1395	2.1985	2.1985	3.4932	3.4932
C2	2.9018		2.4781	2.4781	1.4874	1.4874	4.1395	1.2376	3.4932	3.4932	2.1985	2.1985
C3	1.4874	2.4781		2.5403	2.8786	1.3538	2.3791	3.5972	1.0952	3.5116	3.9710	2.1534
C4	1.4874	2.4781	2.5403		1.3538	2.8786	2.3791	3.5972	3.5116	1.0952	2.1534	3.9710
C5	2.4781	1.4874	2.8786	1.3538		2.5403	3.5972	2.3791	3.9710	2.1534	1.0952	3.5116
C6	2.4781	1.4874	1.3538	2.8786	2.5403		3.5972	2.3791	2.1534	3.9710	3.5116	1.0952
O7	1.2376	4.1395	2.3791	2.3791	3.5972	3.5972		5.3771	2.6103	2.6103	4.5242	4.5242
O8	4.1395	1.2376	3.5972	3.5972	2.3791	2.3791	5.3771		4.5242	4.5242	2.6103	2.6103
H9	2.1985	3.4932	1.0952	3.5116	3.9710	2.1534	2.6103	4.5242		4.3820	5.0647	2.5394
H10	2.1985	3.4932	3.5116	1.0952	2.1534	3.9710	2.6103	4.5242	4.3820		2.5394	5.0647
H11	3.4932	2.1985	3.9710	2.1534	1.0952	3.5116	4.5242	2.6103	5.0647	2.5394		4.3820
H12	3.4932	2.1985	2.1534	3.9710	3.5116	1.0952	4.5242	2.6103	2.5394	5.0647	4.3820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.358	C1	C3	H9	115.870
C1	C4	C5	121.358	C1	C4	H10	115.870
C2	C5	C4	121.358	C2	C5	H11	115.870
C2	C6	C3	121.358	C2	C6	H12	115.870
C3	C1	C4	117.285	C3	C1	O7	121.358
C3	C6	H12	122.772	C4	C1	O7	121.358
C4	C5	H11	122.772	C5	C2	C6	117.285
C5	C2	O8	121.358	C5	C4	H10	122.772
C6	C2	O8	121.358	C6	C3	H9	122.772

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: PBEPBEultrafine/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	0.406
2	C	0.406
3	C	-0.167
4	C	-0.167
5	C	-0.167
6	C	-0.167
7	O	-0.427
8	O	-0.427
9	H	0.177
10	H	0.177
11	H	0.177
12	H	0.177

<r²>	245.632
(<r²>)^1/2	15.673

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)