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	hartrees
Energy at 0K	-381.343741
Energy at 298.15K	-381.347997
HF Energy	-381.343741
Nuclear repulsion energy	319.327774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3130	3105	0.00
2	A_g	1649	1635	0.00
3	A_g	1616	1603	0.00
4	A_g	1145	1136	0.00
5	A_g	750	743	0.00
6	A_g	443	440	0.00
7	A_u	978	970	0.00
8	A_u	323	320	0.00
9	B_1g	743	737	0.00
10	B_1u	3111	3086	7.03
11	B_1u	1653	1640	260.46
12	B_1u	1358	1347	3.18
13	B_1u	921	914	19.85
14	B_1u	730	724	0.53
15	B_2g	994	986	0.00
16	B_2g	773	767	0.00
17	B_2g	235	233	0.00
18	B_2u	3127	3102	16.70
19	B_2u	1581	1568	14.66
20	B_2u	1279	1268	69.33
21	B_2u	1055	1046	52.38
22	B_2u	396	393	21.46
23	B_3g	3111	3086	0.00
24	B_3g	1357	1346	0.00
25	B_3g	1197	1188	0.00
26	B_3g	581	576	0.00
27	B_3g	443	440	0.00
28	B_3u	880	873	61.47
29	B_3u	502	498	1.80
30	B_3u	99	98	11.42

Atom	y (Å)	z (Å)
C1	0.000	1.470
C2	0.000	-1.470
C3	1.278	0.677
C4	-1.278	0.677
C5	-1.278	-0.677
C6	1.278	-0.677
O7	0.000	2.700
O8	0.000	-2.700
H9	2.196	1.271
H10	-2.196	1.271
H11	-2.196	-1.271
H12	2.196	-1.271

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.9396	1.5034	1.5034	2.4984	2.4984	1.2303	4.1699	2.2052	2.2052	3.5122	3.5122
C2	2.9396		2.4984	2.4984	1.5034	1.5034	4.1699	1.2303	3.5122	3.5122	2.2052	2.2052
C3	1.5034	2.4984		2.5551	2.8919	1.3545	2.3925	3.6109	1.0939	3.5242	3.9828	2.1539
C4	1.5034	2.4984	2.5551		1.3545	2.8919	2.3925	3.6109	3.5242	1.0939	2.1539	3.9828
C5	2.4984	1.5034	2.8919	1.3545		2.5551	3.6109	2.3925	3.9828	2.1539	1.0939	3.5242
C6	2.4984	1.5034	1.3545	2.8919	2.5551		3.6109	2.3925	2.1539	3.9828	3.5242	1.0939
O7	1.2303	4.1699	2.3925	2.3925	3.6109	3.6109		5.4002	2.6203	2.6203	4.5379	4.5379
O8	4.1699	1.2303	3.6109	3.6109	2.3925	2.3925	5.4002		4.5379	4.5379	2.6203	2.6203
H9	2.2052	3.5122	1.0939	3.5242	3.9828	2.1539	2.6203	4.5379		4.3925	5.0750	2.5419
H10	2.2052	3.5122	3.5242	1.0939	2.1539	3.9828	2.6203	4.5379	4.3925		2.5419	5.0750
H11	3.5122	2.2052	3.9828	2.1539	1.0939	3.5242	4.5379	2.6203	5.0750	2.5419		4.3925
H12	3.5122	2.2052	2.1539	3.9828	3.5242	1.0939	4.5379	2.6203	2.5419	5.0750	4.3925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.815	C1	C3	H9	115.312
C1	C4	C5	121.815	C1	C4	H10	115.312
C2	C5	C4	121.815	C2	C5	H11	115.312
C2	C6	C3	121.815	C2	C6	H12	115.312
C3	C1	C4	116.370	C3	C1	O7	121.815
C3	C6	H12	122.873	C4	C1	O7	121.815
C4	C5	H11	122.873	C5	C2	C6	116.370
C5	C2	O8	121.815	C5	C4	H10	122.873
C6	C2	O8	121.815	C6	C3	H9	122.873

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: BLYP/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	0.418
2	C	0.418
3	C	-0.131
4	C	-0.131
5	C	-0.131
6	C	-0.131
7	O	-0.436
8	O	-0.436
9	H	0.140
10	H	0.140
11	H	0.140
12	H	0.140

<r²>	247.215
(<r²>)^1/2	15.723

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)