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	hartrees
Energy at 0K	-68.206122
Energy at 298.15K	-68.210453
Nuclear repulsion energy	159.949415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3208	3098	0.00
2	A_g	1738	1679	0.00
3	A_g	1674	1617	0.00
4	A_g	1147	1108	0.00
5	A_g	769	742	0.00
6	A_g	436	421	0.00
7	A_u	1019	984	0.00
8	A_u	328	316	0.00
9	B_1g	772	746	0.00
10	B_1u	3178	3069	1.46
11	B_1u	1727	1668	439.69
12	B_1u	1363	1316	6.11
13	B_1u	923	891	12.15
14	B_1u	742	716	1.00
15	B_2g	1019	984	0.00
16	B_2g	782	755	0.00
17	B_2g	237	229	0.00
18	B_2u	3205	3095	9.35
19	B_2u	1652	1596	17.29
20	B_2u	1317	1272	92.42
21	B_2u	1071	1034	39.62
22	B_2u	402	388	25.74
23	B_3g	3180	3071	0.00
24	B_3g	1392	1344	0.00
25	B_3g	1222	1180	0.00
26	B_3g	585	565	0.00
27	B_3g	433	418	0.00
28	B_3u	913	882	99.11
29	B_3u	521	503	7.07
30	B_3u	98	95	13.71

Atom	y (Å)	z (Å)
C1	0.000	1.462
C2	0.000	-1.462
C3	1.289	0.684
C4	-1.289	0.684
C5	-1.289	-0.684
C6	1.289	-0.684
O7	0.000	2.700
O8	0.000	-2.700
H9	2.210	1.274
H10	-2.210	1.274
H11	-2.210	-1.274
H12	2.210	-1.274

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.9247	1.5057	1.5057	2.5031	2.5031	1.2377	4.1625	2.2180	2.2180	3.5170	3.5170
C2	2.9247		2.5031	2.5031	1.5057	1.5057	4.1625	1.2377	3.5170	3.5170	2.2180	2.2180
C3	1.5057	2.5031		2.5773	2.9174	1.3671	2.3931	3.6207	1.0940	3.5480	4.0088	2.1632
C4	1.5057	2.5031	2.5773		1.3671	2.9174	2.3931	3.6207	3.5480	1.0940	2.1632	4.0088
C5	2.5031	1.5057	2.9174	1.3671		2.5773	3.6207	2.3931	4.0088	2.1632	1.0940	3.5480
C6	2.5031	1.5057	1.3671	2.9174	2.5773		3.6207	2.3931	2.1632	4.0088	3.5480	1.0940
O7	1.2377	4.1625	2.3931	2.3931	3.6207	3.6207		5.4002	2.6303	2.6303	4.5469	4.5469
O8	4.1625	1.2377	3.6207	3.6207	2.3931	2.3931	5.4002		4.5469	4.5469	2.6303	2.6303
H9	2.2180	3.5170	1.0940	3.5480	4.0088	2.1632	2.6303	4.5469		4.4199	5.1013	2.5472
H10	2.2180	3.5170	3.5480	1.0940	2.1632	4.0088	2.6303	4.5469	4.4199		2.5472	5.1013
H11	3.5170	2.2180	4.0088	2.1632	1.0940	3.5480	4.5469	2.6303	5.1013	2.5472		4.4199
H12	3.5170	2.2180	2.1632	4.0088	3.5480	1.0940	4.5469	2.6303	2.5472	5.1013	4.4199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.147	C1	C3	H9	116.215
C1	C4	C5	121.147	C1	C4	H10	116.215
C2	C5	C4	121.147	C2	C5	H11	116.215
C2	C6	C3	121.147	C2	C6	H12	116.215
C3	C1	C4	117.706	C3	C1	O7	121.147
C3	C6	H12	122.638	C4	C1	O7	121.147
C4	C5	H11	122.638	C5	C2	C6	117.706
C5	C2	O8	121.147	C5	C4	H10	122.638
C6	C2	O8	121.147	C6	C3	H9	122.638

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: B3LYP/CEP-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	-0.155
2	C	-0.155
3	C	-0.214
4	C	-0.214
5	C	-0.214
6	C	-0.214
7	O	-0.056
8	O	-0.056
9	H	0.319
10	H	0.319
11	H	0.319
12	H	0.319

<r²>	194.615
(<r²>)^1/2	13.950

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)