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	hartrees
Energy at 0K	-376.409016
Energy at 298.15K	-376.412943
Nuclear repulsion energy	316.223517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3481	3073	0.00
2	A_g	1813	1601	0.00
3	A_g	1732	1530	0.00
4	A_g	1234	1090	0.00
5	A_g	788	696	0.00
6	A_g	451	399	0.00
7	A_u	1080	953	0.00
8	A_u	361	319	0.00
9	B_1g	778	687	0.00
10	B_1u	3456	3052	26.87
11	B_1u	1766	1560	18.26
12	B_1u	1469	1297	12.87
13	B_1u	960	848	1.94
14	B_1u	779	688	0.00
15	B_2g	1081	954	0.00
16	B_2g	794	701	0.00
17	B_2g	243	215	0.00
18	B_2u	3479	3072	5.88
19	B_2u	1769	1562	14.96
20	B_2u	1355	1197	62.28
21	B_2u	1135	1003	27.57
22	B_2u	389	343	11.77
23	B_3g	3455	3051	0.00
24	B_3g	1477	1304	0.00
25	B_3g	1266	1118	0.00
26	B_3g	612	540	0.00
27	B_3g	449	396	0.00
28	B_3u	897	792	41.53
29	B_3u	493	436	3.29
30	B_3u	86	76	3.86

Atom	y (Å)	z (Å)
C1	0.000	1.481
C2	0.000	-1.481
C3	1.277	0.673
C4	-1.277	0.673
C5	-1.277	-0.673
C6	1.277	-0.673
O7	0.000	2.745
O8	0.000	-2.745
H9	2.214	1.245
H10	-2.214	1.245
H11	-2.214	-1.245
H12	2.214	-1.245

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.9625	1.5113	1.5113	2.5039	2.5039	1.2638	4.2263	2.2271	2.2271	3.5123	3.5123
C2	2.9625		2.5039	2.5039	1.5113	1.5113	4.2263	1.2638	3.5123	3.5123	2.2271	2.2271
C3	1.5113	2.5039		2.5537	2.8864	1.3453	2.4341	3.6484	1.0985	3.5379	3.9833	2.1346
C4	1.5113	2.5039	2.5537		1.3453	2.8864	2.4341	3.6484	3.5379	1.0985	2.1346	3.9833
C5	2.5039	1.5113	2.8864	1.3453		2.5537	3.6484	2.4341	3.9833	2.1346	1.0985	3.5379
C6	2.5039	1.5113	1.3453	2.8864	2.5537		3.6484	2.4341	2.1346	3.9833	3.5379	1.0985
O7	1.2638	4.2263	2.4341	2.4341	3.6484	3.6484		5.4900	2.6747	2.6747	4.5633	4.5633
O8	4.2263	1.2638	3.6484	3.6484	2.4341	2.4341	5.4900		4.5633	4.5633	2.6747	2.6747
H9	2.2271	3.5123	1.0985	3.5379	3.9833	2.1346	2.6747	4.5633		4.4290	5.0809	2.4900
H10	2.2271	3.5123	3.5379	1.0985	2.1346	3.9833	2.6747	4.5633	4.4290		2.4900	5.0809
H11	3.5123	2.2271	3.9833	2.1346	1.0985	3.5379	4.5633	2.6747	5.0809	2.4900		4.4290
H12	3.5123	2.2271	2.1346	3.9833	3.5379	1.0985	4.5633	2.6747	2.4900	5.0809	4.4290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.345	C1	C3	H9	116.256
C1	C4	C5	122.345	C1	C4	H10	116.256
C2	C5	C4	122.345	C2	C5	H11	116.256
C2	C6	C3	122.345	C2	C6	H12	116.256
C3	C1	C4	115.310	C3	C1	O7	122.345
C3	C6	H12	121.399	C4	C1	O7	122.345
C4	C5	H11	121.399	C5	C2	C6	115.310
C5	C2	O8	122.345	C5	C4	H10	121.399
C6	C2	O8	122.345	C6	C3	H9	121.399

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: B1B95/STO-3G

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	0.136
2	C	0.136
3	C	-0.086
4	C	-0.086
5	C	-0.086
6	C	-0.086
7	O	-0.160
8	O	-0.160
9	H	0.098
10	H	0.098
11	H	0.098
12	H	0.098

<r²>	249.376
(<r²>)^1/2	15.792

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)