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	hartrees
Energy at 0K	-379.242371
Energy at 298.15K	-379.247083
Nuclear repulsion energy	321.884688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3259	3095	0.00
2	A_g	1746	1658	0.00
3	A_g	1686	1601	0.00
4	A_g	1218	1156	0.00
5	A_g	778	739	0.00
6	A_g	469	445	0.00
7	A_u	1106	1050	0.00
8	A_u	377	358	0.00
9	B_1g	819	777	0.00
10	B_1u	3237	3074	0.29
11	B_1u	1729	1642	184.30
12	B_1u	1418	1346	7.77
13	B_1u	965	916	14.77
14	B_1u	761	723	1.29
15	B_2g	1119	1063	0.00
16	B_2g	873	829	0.00
17	B_2g	295	280	0.00
18	B_2u	3255	3091	3.09
19	B_2u	1681	1597	18.63
20	B_2u	1334	1267	48.64
21	B_2u	1093	1038	82.86
22	B_2u	401	381	22.49
23	B_3g	3237	3074	0.00
24	B_3g	1416	1345	0.00
25	B_3g	1242	1180	0.00
26	B_3g	614	583	0.00
27	B_3g	457	434	0.00
28	B_3u	978	928	113.58
29	B_3u	549	521	13.85
30	B_3u	109	103	10.65

Atom	y (Å)	z (Å)
C1	0.000	1.453
C2	0.000	-1.453
C3	1.254	0.669
C4	-1.254	0.669
C5	-1.254	-0.669
C6	1.254	-0.669
O7	0.000	2.692
O8	0.000	-2.692
H9	2.170	1.246
H10	-2.170	1.246
H11	-2.170	-1.246
H12	2.170	-1.246

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.9055	1.4787	1.4787	2.4642	2.4642	1.2395	4.1450	2.1794	2.1794	3.4628	3.4628
C2	2.9055		2.4642	2.4642	1.4787	1.4787	4.1450	1.2395	3.4628	3.4628	2.1794	2.1794
C3	1.4787	2.4642		2.5075	2.8418	1.3373	2.3805	3.5871	1.0827	3.4717	3.9225	2.1225
C4	1.4787	2.4642	2.5075		1.3373	2.8418	2.3805	3.5871	3.4717	1.0827	2.1225	3.9225
C5	2.4642	1.4787	2.8418	1.3373		2.5075	3.5871	2.3805	3.9225	2.1225	1.0827	3.4717
C6	2.4642	1.4787	1.3373	2.8418	2.5075		3.5871	2.3805	2.1225	3.9225	3.4717	1.0827
O7	1.2395	4.1450	2.3805	2.3805	3.5871	3.5871		5.3845	2.6074	2.6074	4.4964	4.4964
O8	4.1450	1.2395	3.5871	3.5871	2.3805	2.3805	5.3845		4.4964	4.4964	2.6074	2.6074
H9	2.1794	3.4628	1.0827	3.4717	3.9225	2.1225	2.6074	4.4964		4.3392	5.0040	2.4922
H10	2.1794	3.4628	3.4717	1.0827	2.1225	3.9225	2.6074	4.4964	4.3392		2.4922	5.0040
H11	3.4628	2.1794	3.9225	2.1225	1.0827	3.4717	4.4964	2.6074	5.0040	2.4922		4.3392
H12	3.4628	2.1794	2.1225	3.9225	3.4717	1.0827	4.4964	2.6074	2.4922	5.0040	4.3392

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.023	C1	C3	H9	115.746
C1	C4	C5	122.023	C1	C4	H10	115.746
C2	C5	C4	122.023	C2	C5	H11	115.746
C2	C6	C3	122.023	C2	C6	H12	115.746
C3	C1	C4	115.955	C3	C1	O7	122.023
C3	C6	H12	122.232	C4	C1	O7	122.023
C4	C5	H11	122.232	C5	C2	C6	115.955
C5	C2	O8	122.023	C5	C4	H10	122.232
C6	C2	O8	122.023	C6	C3	H9	122.232

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: mPW1PW91/3-21G*

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	0.389
2	C	0.389
3	C	-0.230
4	C	-0.230
5	C	-0.230
6	C	-0.230
7	O	-0.462
8	O	-0.462
9	H	0.266
10	H	0.266
11	H	0.266
12	H	0.266

<r²>	244.505
(<r²>)^1/2	15.637

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)