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	hartrees
Energy at 0K	-68.113142
Energy at 298.15K	-68.117622
Nuclear repulsion energy	159.661930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3195	3114	0.00
2	A_g	1674	1631	0.00
3	A_g	1571	1531	0.00
4	A_g	1175	1145	0.00
5	A_g	765	745	0.00
6	A_g	449	438	0.00
7	A_u	1023	997	0.00
8	A_u	354	345	0.00
9	B_1g	783	763	0.00
10	B_1u	3170	3089	1.85
11	B_1u	1613	1572	308.78
12	B_1u	1377	1342	0.31
13	B_1u	943	919	19.04
14	B_1u	747	728	2.30
15	B_2g	1013	987	0.00
16	B_2g	763	743	0.00
17	B_2g	235	229	0.00
18	B_2u	3191	3110	17.51
19	B_2u	1614	1573	22.73
20	B_2u	1326	1292	59.20
21	B_2u	1083	1056	53.79
22	B_2u	395	385	28.17
23	B_3g	3170	3089	0.00
24	B_3g	1393	1358	0.00
25	B_3g	1247	1215	0.00
26	B_3g	600	585	0.00
27	B_3g	451	439	0.00
28	B_3u	908	885	95.22
29	B_3u	517	504	5.60
30	B_3u	103	100	16.77

Atom	y (Å)	z (Å)
C1	0.000	1.454
C2	0.000	-1.454
C3	1.283	0.681
C4	-1.283	0.681
C5	-1.283	-0.681
C6	1.283	-0.681
O7	0.000	2.721
O8	0.000	-2.721
H9	2.197	1.269
H10	-2.197	1.269
H11	-2.197	-1.269
H12	2.197	-1.269

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.9072	1.4972	1.4972	2.4905	2.4905	1.2670	4.1742	2.2053	2.2053	3.4984	3.4984
C2	2.9072		2.4905	2.4905	1.4972	1.4972	4.1742	1.2670	3.4984	3.4984	2.2053	2.2053
C3	1.4972	2.4905		2.5653	2.9046	1.3625	2.4092	3.6356	1.0872	3.5293	3.9891	2.1538
C4	1.4972	2.4905	2.5653		1.3625	2.9046	2.4092	3.6356	3.5293	1.0872	2.1538	3.9891
C5	2.4905	1.4972	2.9046	1.3625		2.5653	3.6356	2.4092	3.9891	2.1538	1.0872	3.5293
C6	2.4905	1.4972	1.3625	2.9046	2.5653		3.6356	2.4092	2.1538	3.9891	3.5293	1.0872
O7	1.2670	4.1742	2.4092	2.4092	3.6356	3.6356		5.4412	2.6339	2.6339	4.5544	4.5544
O8	4.1742	1.2670	3.6356	3.6356	2.4092	2.4092	5.4412		4.5544	4.5544	2.6339	2.6339
H9	2.2053	3.4984	1.0872	3.5293	3.9891	2.1538	2.6339	4.5544		4.3950	5.0747	2.5371
H10	2.2053	3.4984	3.5293	1.0872	2.1538	3.9891	2.6339	4.5544	4.3950		2.5371	5.0747
H11	3.4984	2.2053	3.9891	2.1538	1.0872	3.5293	4.5544	2.6339	5.0747	2.5371		4.3950
H12	3.4984	2.2053	2.1538	3.9891	3.5293	1.0872	4.5544	2.6339	2.5371	5.0747	4.3950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.054	C1	C3	H9	116.246
C1	C4	C5	121.054	C1	C4	H10	116.246
C2	C5	C4	121.054	C2	C5	H11	116.246
C2	C6	C3	121.054	C2	C6	H12	116.246
C3	C1	C4	117.891	C3	C1	O7	121.054
C3	C6	H12	122.700	C4	C1	O7	121.054
C4	C5	H11	122.700	C5	C2	C6	117.891
C5	C2	O8	121.054	C5	C4	H10	122.700
C6	C2	O8	121.054	C6	C3	H9	122.700

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: B3LYP/CEP-121G

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	-0.092
2	C	-0.092
3	C	-0.105
4	C	-0.105
5	C	-0.105
6	C	-0.105
7	O	-0.087
8	O	-0.087
9	H	0.194
10	H	0.194
11	H	0.194
12	H	0.194

<r²>	196.239
(<r²>)^1/2	14.009

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)