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	hartrees
Energy at 0K	-379.192678
Energy at 298.15K	-379.197351
Nuclear repulsion energy	321.308830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3239	3108	0.00
2	A_g	1725	1655	0.00
3	A_g	1667	1599	0.00
4	A_g	1211	1162	0.00
5	A_g	772	740	0.00
6	A_g	466	447	0.00
7	A_u	1096	1052	0.00
8	A_u	373	358	0.00
9	B_1g	812	779	0.00
10	B_1u	3217	3086	0.59
11	B_1u	1706	1637	176.18
12	B_1u	1410	1353	7.37
13	B_1u	958	919	15.01
14	B_1u	755	725	1.18
15	B_2g	1110	1065	0.00
16	B_2g	867	832	0.00
17	B_2g	292	281	0.00
18	B_2u	3236	3104	4.29
19	B_2u	1664	1597	18.60
20	B_2u	1324	1271	46.77
21	B_2u	1085	1041	84.10
22	B_2u	398	382	21.46
23	B_3g	3217	3086	0.00
24	B_3g	1407	1350	0.00
25	B_3g	1232	1182	0.00
26	B_3g	609	585	0.00
27	B_3g	455	436	0.00
28	B_3u	970	931	109.82
29	B_3u	545	523	13.96
30	B_3u	108	104	10.31

Atom	y (Å)	z (Å)
C1	0.000	1.456
C2	0.000	-1.456
C3	1.255	0.670
C4	-1.255	0.670
C5	-1.255	-0.670
C6	1.255	-0.670
O7	0.000	2.698
O8	0.000	-2.698
H9	2.173	1.248
H10	-2.173	1.248
H11	-2.173	-1.248
H12	2.173	-1.248

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.9114	1.4807	1.4807	2.4684	2.4684	1.2426	4.1540	2.1825	2.1825	3.4682	3.4682
C2	2.9114		2.4684	2.4684	1.4807	1.4807	4.1540	1.2426	3.4682	3.4682	2.1825	2.1825
C3	1.4807	2.4684		2.5100	2.8452	1.3398	2.3853	3.5944	1.0844	3.4760	3.9275	2.1258
C4	1.4807	2.4684	2.5100		1.3398	2.8452	2.3853	3.5944	3.4760	1.0844	2.1258	3.9275
C5	2.4684	1.4807	2.8452	1.3398		2.5100	3.5944	2.3853	3.9275	2.1258	1.0844	3.4760
C6	2.4684	1.4807	1.3398	2.8452	2.5100		3.5944	2.3853	2.1258	3.9275	3.4760	1.0844
O7	1.2426	4.1540	2.3853	2.3853	3.5944	3.5944		5.3967	2.6123	2.6123	4.5046	4.5046
O8	4.1540	1.2426	3.5944	3.5944	2.3853	2.3853	5.3967		4.5046	4.5046	2.6123	2.6123
H9	2.1825	3.4682	1.0844	3.4760	3.9275	2.1258	2.6123	4.5046		4.3452	5.0108	2.4955
H10	2.1825	3.4682	3.4760	1.0844	2.1258	3.9275	2.6123	4.5046	4.3452		2.4955	5.0108
H11	3.4682	2.1825	3.9275	2.1258	1.0844	3.4760	4.5046	2.6123	5.0108	2.4955		4.3452
H12	3.4682	2.1825	2.1258	3.9275	3.4760	1.0844	4.5046	2.6123	2.4955	5.0108	4.3452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.052	C1	C3	H9	115.747
C1	C4	C5	122.052	C1	C4	H10	115.747
C2	C5	C4	122.052	C2	C5	H11	115.747
C2	C6	C3	122.052	C2	C6	H12	115.747
C3	C1	C4	115.896	C3	C1	O7	122.052
C3	C6	H12	122.201	C4	C1	O7	122.052
C4	C5	H11	122.201	C5	C2	C6	115.896
C5	C2	O8	122.052	C5	C4	H10	122.201
C6	C2	O8	122.052	C6	C3	H9	122.201

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: B3PW91/3-21G*

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	0.382
2	C	0.382
3	C	-0.224
4	C	-0.224
5	C	-0.224
6	C	-0.224
7	O	-0.455
8	O	-0.455
9	H	0.261
10	H	0.261
11	H	0.261
12	H	0.261

<r²>	245.279
(<r²>)^1/2	15.661

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)