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	hartrees
Energy at 0K	-381.351006
Energy at 298.15K	-381.355354
HF Energy	-381.351006
Nuclear repulsion energy	321.972206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3143	3099	0.00
2	A_g	1658	1634	0.00
3	A_g	1627	1605	0.00
4	A_g	1143	1127	0.00
5	A_g	758	747	0.00
6	A_g	448	442	0.00
7	A_u	1001	987	0.00
8	A_u	323	318	0.00
9	B_1g	742	732	0.00
10	B_1u	3123	3079	6.26
11	B_1u	1663	1639	332.15
12	B_1u	1357	1338	4.60
13	B_1u	932	919	20.51
14	B_1u	739	729	0.22
15	B_2g	1011	997	0.00
16	B_2g	801	790	0.00
17	B_2g	226	223	0.00
18	B_2u	3141	3097	13.27
19	B_2u	1592	1570	17.18
20	B_2u	1285	1267	70.00
21	B_2u	1060	1045	49.62
22	B_2u	403	397	20.63
23	B_3g	3123	3080	0.00
24	B_3g	1364	1345	0.00
25	B_3g	1203	1186	0.00
26	B_3g	589	581	0.00
27	B_3g	448	442	0.00
28	B_3u	895	883	67.54
29	B_3u	501	494	4.61
30	B_3u	89	88	12.57

Atom	y (Å)	z (Å)
C1	0.000	1.446
C2	0.000	-1.446
C3	1.266	0.672
C4	-1.266	0.672
C5	-1.266	-0.672
C6	1.266	-0.672
O7	0.000	2.673
O8	0.000	-2.673
H9	2.181	1.259
H10	-2.181	1.259
H11	-2.181	-1.259
H12	2.181	-1.259

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8916	1.4836	1.4836	2.4674	2.4674	1.2276	4.1192	2.1888	2.1888	3.4741	3.4741
C2	2.8916		2.4674	2.4674	1.4836	1.4836	4.1192	1.2276	3.4741	3.4741	2.1888	2.1888
C3	1.4836	2.4674		2.5317	2.8664	1.3442	2.3680	3.5769	1.0868	3.4962	3.9506	2.1365
C4	1.4836	2.4674	2.5317		1.3442	2.8664	2.3680	3.5769	3.4962	1.0868	2.1365	3.9506
C5	2.4674	1.4836	2.8664	1.3442		2.5317	3.5769	2.3680	3.9506	2.1365	1.0868	3.4962
C6	2.4674	1.4836	1.3442	2.8664	2.5317		3.5769	2.3680	2.1365	3.9506	3.4962	1.0868
O7	1.2276	4.1192	2.3680	2.3680	3.5769	3.5769		5.3468	2.5996	2.5996	4.4962	4.4962
O8	4.1192	1.2276	3.5769	3.5769	2.3680	2.3680	5.3468		4.4962	4.4962	2.5996	2.5996
H9	2.1888	3.4741	1.0868	3.4962	3.9506	2.1365	2.5996	4.4962		4.3616	5.0358	2.5171
H10	2.1888	3.4741	3.4962	1.0868	2.1365	3.9506	2.5996	4.4962	4.3616		2.5171	5.0358
H11	3.4741	2.1888	3.9506	2.1365	1.0868	3.4962	4.4962	2.5996	5.0358	2.5171		4.3616
H12	3.4741	2.1888	2.1365	3.9506	3.4962	1.0868	4.4962	2.5996	2.5171	5.0358	4.3616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.776	C1	C3	H9	115.395
C1	C4	C5	121.776	C1	C4	H10	115.395
C2	C5	C4	121.776	C2	C5	H11	115.395
C2	C6	C3	121.776	C2	C6	H12	115.395
C3	C1	C4	116.448	C3	C1	O7	121.776
C3	C6	H12	122.829	C4	C1	O7	121.776
C4	C5	H11	122.829	C5	C2	C6	116.448
C5	C2	O8	121.776	C5	C4	H10	122.829
C6	C2	O8	121.776	C6	C3	H9	122.829

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: B97D3/cc-pVTZ

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	0.232
2	C	0.232
3	C	-0.111
4	C	-0.111
5	C	-0.111
6	C	-0.111
7	O	-0.258
8	O	-0.258
9	H	0.124
10	H	0.124
11	H	0.124
12	H	0.124

<r²>	244.014
(<r²>)^1/2	15.621

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)