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	hartrees
Energy at 0K	-381.039642
Energy at 298.15K	-381.043940
Nuclear repulsion energy	320.124971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3137	3119	0.00
2	A_g	1672	1662	0.00
3	A_g	1634	1625	0.00
4	A_g	1105	1098	0.00
5	A_g	766	762	0.00
6	A_g	440	438	0.00
7	A_u	989	983	0.00
8	A_u	319	317	0.00
9	B_1g	741	737	0.00
10	B_1u	3116	3098	4.25
11	B_1u	1679	1669	274.39
12	B_1u	1318	1310	5.65
13	B_1u	914	908	16.94
14	B_1u	738	734	1.30
15	B_2g	999	993	0.00
16	B_2g	796	792	0.00
17	B_2g	230	229	0.00
18	B_2u	3134	3116	7.10
19	B_2u	1600	1591	20.26
20	B_2u	1279	1272	68.86
21	B_2u	1034	1028	45.96
22	B_2u	398	396	19.92
23	B_3g	3116	3098	0.00
24	B_3g	1349	1342	0.00
25	B_3g	1183	1176	0.00
26	B_3g	584	581	0.00
27	B_3g	433	431	0.00
28	B_3u	891	886	57.22
29	B_3u	501	498	4.16
30	B_3u	95	94	9.92

Atom	y (Å)	z (Å)
C1	0.000	1.454
C2	0.000	-1.454
C3	1.270	0.678
C4	-1.270	0.678
C5	-1.270	-0.678
C6	1.270	-0.678
O7	0.000	2.690
O8	0.000	-2.690
H9	2.194	1.275
H10	-2.194	1.275
H11	-2.194	-1.275
H12	2.194	-1.275

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.9071	1.4880	1.4880	2.4808	2.4808	1.2362	4.1433	2.2018	2.2018	3.5013	3.5013
C2	2.9071		2.4808	2.4808	1.4880	1.4880	4.1433	1.2362	3.5013	3.5013	2.2018	2.2018
C3	1.4880	2.4808		2.5394	2.8784	1.3553	2.3792	3.5988	1.1008	3.5153	3.9765	2.1603
C4	1.4880	2.4808	2.5394		1.3553	2.8784	2.3792	3.5988	3.5153	1.1008	2.1603	3.9765
C5	2.4808	1.4880	2.8784	1.3553		2.5394	3.5988	2.3792	3.9765	2.1603	1.1008	3.5153
C6	2.4808	1.4880	1.3553	2.8784	2.5394		3.5988	2.3792	2.1603	3.9765	3.5153	1.1008
O7	1.2362	4.1433	2.3792	2.3792	3.5988	3.5988		5.3795	2.6112	2.6112	4.5313	4.5313
O8	4.1433	1.2362	3.5988	3.5988	2.3792	2.3792	5.3795		4.5313	4.5313	2.6112	2.6112
H9	2.2018	3.5013	1.1008	3.5153	3.9765	2.1603	2.6112	4.5313		4.3890	5.0757	2.5494
H10	2.2018	3.5013	3.5153	1.1008	2.1603	3.9765	2.6112	4.5313	4.3890		2.5494	5.0757
H11	3.5013	2.2018	3.9765	2.1603	1.1008	3.5153	4.5313	2.6112	5.0757	2.5494		4.3890
H12	3.5013	2.2018	2.1603	3.9765	3.5153	1.1008	4.5313	2.6112	2.5494	5.0757	4.3890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.428	C1	C3	H9	115.725
C1	C4	C5	121.428	C1	C4	H10	115.725
C2	C5	C4	121.428	C2	C5	H11	115.725
C2	C6	C3	121.428	C2	C6	H12	115.725
C3	C1	C4	117.144	C3	C1	O7	121.428
C3	C6	H12	122.847	C4	C1	O7	121.428
C4	C5	H11	122.847	C5	C2	C6	117.144
C5	C2	O8	121.428	C5	C4	H10	122.847
C6	C2	O8	121.428	C6	C3	H9	122.847

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: PBEPBE/cc-pVDZ

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	0.072
2	C	0.072
3	C	0.037
4	C	0.037
5	C	0.037
6	C	0.037
7	O	-0.168
8	O	-0.168
9	H	0.012
10	H	0.012
11	H	0.012
12	H	0.012

<r²>	246.098
(<r²>)^1/2	15.688

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)