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	hartrees
Energy at 0K	-381.369547
Energy at 298.15K	-381.373867
Nuclear repulsion energy	319.066021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3117	3122	0.00
2	A_g	1643	1646	0.00
3	A_g	1610	1613	0.00
4	A_g	1114	1116	0.00
5	A_g	749	751	0.00
6	A_g	442	442	0.00
7	A_u	994	996	0.00
8	A_u	326	326	0.00
9	B_1g	749	750	0.00
10	B_1u	3097	3102	6.81
11	B_1u	1647	1650	267.82
12	B_1u	1326	1328	3.67
13	B_1u	912	913	19.61
14	B_1u	729	730	0.64
15	B_2g	1006	1007	0.00
16	B_2g	794	795	0.00
17	B_2g	238	238	0.00
18	B_2u	3114	3119	13.21
19	B_2u	1578	1580	17.03
20	B_2u	1262	1264	65.41
21	B_2u	1036	1037	51.93
22	B_2u	396	397	19.41
23	B_3g	3097	3102	0.00
24	B_3g	1339	1341	0.00
25	B_3g	1180	1182	0.00
26	B_3g	581	582	0.00
27	B_3g	441	442	0.00
28	B_3u	892	893	50.91
29	B_3u	506	507	2.70
30	B_3u	98	98	10.15

Atom	y (Å)	z (Å)
C1	0.000	1.460
C2	0.000	-1.460
C3	1.275	0.679
C4	-1.275	0.679
C5	-1.275	-0.679
C6	1.275	-0.679
O7	0.000	2.699
O8	0.000	-2.699
H9	2.200	1.275
H10	-2.200	1.275
H11	-2.200	-1.275
H12	2.200	-1.275

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.9192	1.4953	1.4953	2.4899	2.4899	1.2393	4.1585	2.2076	2.2076	3.5096	3.5096
C2	2.9192		2.4899	2.4899	1.4953	1.4953	4.1585	1.2393	3.5096	3.5096	2.2076	2.2076
C3	1.4953	2.4899		2.5505	2.8894	1.3578	2.3889	3.6105	1.1001	3.5259	3.9867	2.1615
C4	1.4953	2.4899	2.5505		1.3578	2.8894	2.3889	3.6105	3.5259	1.1001	2.1615	3.9867
C5	2.4899	1.4953	2.8894	1.3578		2.5505	3.6105	2.3889	3.9867	2.1615	1.1001	3.5259
C6	2.4899	1.4953	1.3578	2.8894	2.5505		3.6105	2.3889	2.1615	3.9867	3.5259	1.1001
O7	1.2393	4.1585	2.3889	2.3889	3.6105	3.6105		5.3978	2.6206	2.6206	4.5421	4.5421
O8	4.1585	1.2393	3.6105	3.6105	2.3889	2.3889	5.3978		4.5421	4.5421	2.6206	2.6206
H9	2.2076	3.5096	1.1001	3.5259	3.9867	2.1615	2.6206	4.5421		4.3998	5.0853	2.5498
H10	2.2076	3.5096	3.5259	1.1001	2.1615	3.9867	2.6206	4.5421	4.3998		2.5498	5.0853
H11	3.5096	2.2076	3.9867	2.1615	1.1001	3.5259	4.5421	2.6206	5.0853	2.5498		4.3998
H12	3.5096	2.2076	2.1615	3.9867	3.5259	1.1001	4.5421	2.6206	2.5498	5.0853	4.3998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.474	C1	C3	H9	115.720
C1	C4	C5	121.474	C1	C4	H10	115.720
C2	C5	C4	121.474	C2	C5	H11	115.720
C2	C6	C3	121.474	C2	C6	H12	115.720
C3	C1	C4	117.051	C3	C1	O7	121.474
C3	C6	H12	122.806	C4	C1	O7	121.474
C4	C5	H11	122.806	C5	C2	C6	117.051
C5	C2	O8	121.474	C5	C4	H10	122.806
C6	C2	O8	121.474	C6	C3	H9	122.806

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: BLYP/cc-pVDZ

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	0.061
2	C	0.061
3	C	0.070
4	C	0.070
5	C	0.070
6	C	0.070
7	O	-0.161
8	O	-0.161
9	H	-0.020
10	H	-0.020
11	H	-0.020
12	H	-0.020

<r²>	247.788
(<r²>)^1/2	15.741

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)