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	hartrees
Energy at 0K	-381.301128
Energy at 298.15K	-381.305543
Nuclear repulsion energy	322.457796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3233	3093	0.00
2	A_g	1774	1697	0.00
3	A_g	1705	1631	0.00
4	A_g	1173	1122	0.00
5	A_g	784	750	0.00
6	A_g	453	434	0.00
7	A_u	1017	973	0.00
8	A_u	335	321	0.00
9	B_1g	759	726	0.00
10	B_1u	3214	3074	2.98
11	B_1u	1776	1699	340.73
12	B_1u	1393	1332	7.06
13	B_1u	951	910	16.96
14	B_1u	760	727	0.90
15	B_2g	1026	982	0.00
16	B_2g	799	765	0.00
17	B_2g	237	227	0.00
18	B_2u	3230	3091	6.55
19	B_2u	1670	1598	17.63
20	B_2u	1336	1278	82.89
21	B_2u	1091	1044	46.40
22	B_2u	412	394	25.68
23	B_3g	3214	3075	0.00
24	B_3g	1411	1350	0.00
25	B_3g	1244	1190	0.00
26	B_3g	603	576	0.00
27	B_3g	449	429	0.00
28	B_3u	908	868	85.07
29	B_3u	514	491	2.97
30	B_3u	96	92	12.93

Atom	y (Å)	z (Å)
C1	0.000	1.443
C2	0.000	-1.443
C3	1.267	0.671
C4	-1.267	0.671
C5	-1.267	-0.671
C6	1.267	-0.671
O7	0.000	2.666
O8	0.000	-2.666
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		2.8856	1.4832	1.4832	2.4642	2.4642	1.2229	4.1085	2.1888	2.1888	3.4719	3.4719
C2	2.8856		2.4642	2.4642	1.4832	1.4832	4.1085	1.2229	3.4719	3.4719	2.1888	2.1888
C3	1.4832	2.4642		2.5332	2.8667	1.3420	2.3628	3.5690	1.0869	3.4973	3.9509	2.1352
C4	1.4832	2.4642	2.5332		1.3420	2.8667	2.3628	3.5690	3.4973	1.0869	2.1352	3.9509
C5	2.4642	1.4832	2.8667	1.3420		2.5332	3.5690	2.3628	3.9509	2.1352	1.0869	3.4973
C6	2.4642	1.4832	1.3420	2.8667	2.5332		3.5690	2.3628	2.1352	3.9509	3.4973	1.0869
O7	1.2229	4.1085	2.3628	2.3628	3.5690	3.5690		5.3314	2.5956	2.5956	4.4896	4.4896
O8	4.1085	1.2229	3.5690	3.5690	2.3628	2.3628	5.3314		4.4896	4.4896	2.5956	2.5956
H9	2.1888	3.4719	1.0869	3.4973	3.9509	2.1352	2.5956	4.4896		4.3621	5.0362	2.5171
H10	2.1888	3.4719	3.4973	1.0869	2.1352	3.9509	2.5956	4.4896	4.3621		2.5171	5.0362
H11	3.4719	2.1888	3.9509	2.1352	1.0869	3.4973	4.4896	2.5956	5.0362	2.5171		4.3621
H12	3.4719	2.1888	2.1352	3.9509	3.4973	1.0869	4.4896	2.5956	2.5171	5.0362	4.3621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.356	C1	C3	H9	115.924
C1	C4	C5	121.356	C1	C4	H10	115.924
C2	C5	C4	121.356	C2	C5	H11	115.924
C2	C6	C3	121.356	C2	C6	H12	115.924
C3	C1	C4	117.289	C3	C1	O7	121.356
C3	C6	H12	122.721	C4	C1	O7	121.356
C4	C5	H11	122.721	C5	C2	C6	117.289
C5	C2	O8	121.356	C5	C4	H10	122.721
C6	C2	O8	121.356	C6	C3	H9	122.721

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: B3PW91/6-31G*

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	0.436
2	C	0.436
3	C	-0.195
4	C	-0.195
5	C	-0.195
6	C	-0.195
7	O	-0.456
8	O	-0.456
9	H	0.205
10	H	0.205
11	H	0.205
12	H	0.205

<r²>	242.739
(<r²>)^1/2	15.580

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)