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	hartrees
Energy at 0K	-381.341554
Energy at 298.15K	-381.346146
Nuclear repulsion energy	320.711789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3240	3117	0.00
2	A_g	1718	1653	0.00
3	A_g	1634	1572	0.00
4	A_g	1199	1154	0.00
5	A_g	789	759	0.00
6	A_g	465	448	0.00
7	A_u	1047	1008	0.00
8	A_u	363	349	0.00
9	B_1g	788	758	0.00
10	B_1u	3219	3096	0.96
11	B_1u	1674	1610	253.02
12	B_1u	1411	1357	1.65
13	B_1u	965	928	18.27
14	B_1u	769	740	2.73
15	B_2g	1051	1011	0.00
16	B_2g	798	767	0.00
17	B_2g	262	252	0.00
18	B_2u	3237	3114	8.63
19	B_2u	1659	1595	20.90
20	B_2u	1349	1298	63.58
21	B_2u	1103	1061	55.58
22	B_2u	408	392	27.86
23	B_3g	3219	3096	0.00
24	B_3g	1417	1363	0.00
25	B_3g	1268	1220	0.00
26	B_3g	618	595	0.00
27	B_3g	468	450	0.00
28	B_3u	914	879	89.72
29	B_3u	524	504	4.12
30	B_3u	106	102	15.53

Atom	y (Å)	z (Å)
C1	0.000	1.441
C2	0.000	-1.441
C3	1.266	0.674
C4	-1.266	0.674
C5	-1.266	-0.674
C6	1.266	-0.674
O7	0.000	2.693
O8	0.000	-2.693
H9	2.179	1.259
H10	-2.179	1.259
H11	-2.179	-1.259
H12	2.179	-1.259

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8820	1.4802	1.4802	2.4651	2.4651	1.2519	4.1339	2.1870	2.1870	3.4700	3.4700
C2	2.8820		2.4651	2.4651	1.4802	1.4802	4.1339	1.2519	3.4700	3.4700	2.1870	2.1870
C3	1.4802	2.4651		2.5321	2.8687	1.3483	2.3829	3.5972	1.0847	3.4948	3.9508	2.1383
C4	1.4802	2.4651	2.5321		1.3483	2.8687	2.3829	3.5972	3.4948	1.0847	2.1383	3.9508
C5	2.4651	1.4802	2.8687	1.3483		2.5321	3.5972	2.3829	3.9508	2.1383	1.0847	3.4948
C6	2.4651	1.4802	1.3483	2.8687	2.5321		3.5972	2.3829	2.1383	3.9508	3.4948	1.0847
O7	1.2519	4.1339	2.3829	2.3829	3.5972	3.5972		5.3858	2.6087	2.6087	4.5132	4.5132
O8	4.1339	1.2519	3.5972	3.5972	2.3829	2.3829	5.3858		4.5132	4.5132	2.6087	2.6087
H9	2.1870	3.4700	1.0847	3.4948	3.9508	2.1383	2.6087	4.5132		4.3588	5.0341	2.5184
H10	2.1870	3.4700	3.4948	1.0847	2.1383	3.9508	2.6087	4.5132	4.3588		2.5184	5.0341
H11	3.4700	2.1870	3.9508	2.1383	1.0847	3.4948	4.5132	2.6087	5.0341	2.5184		4.3588
H12	3.4700	2.1870	2.1383	3.9508	3.4948	1.0847	4.5132	2.6087	2.5184	5.0341	4.3588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.203	C1	C3	H9	116.157
C1	C4	C5	121.203	C1	C4	H10	116.157
C2	C5	C4	121.203	C2	C5	H11	116.157
C2	C6	C3	121.203	C2	C6	H12	116.157
C3	C1	C4	117.594	C3	C1	O7	121.203
C3	C6	H12	122.640	C4	C1	O7	121.203
C4	C5	H11	122.640	C5	C2	C6	117.594
C5	C2	O8	121.203	C5	C4	H10	122.640
C6	C2	O8	121.203	C6	C3	H9	122.640

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: B3LYP/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	0.276
2	C	0.276
3	C	-0.109
4	C	-0.109
5	C	-0.109
6	C	-0.109
7	O	-0.405
8	O	-0.405
9	H	0.174
10	H	0.174
11	H	0.174
12	H	0.174

<r²>	245.979
(<r²>)^1/2	15.684

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)