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	hartrees
Energy at 0K	-378.903720
Energy at 298.15K	-378.908219
Nuclear repulsion energy	318.952466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3156	3127	0.00
2	A_g	1646	1631	0.00
3	A_g	1584	1570	0.00
4	A_g	1171	1160	0.00
5	A_g	753	746	0.00
6	A_g	453	449	0.00
7	A_u	1049	1039	0.00
8	A_u	351	348	0.00
9	B_1g	783	776	0.00
10	B_1u	3133	3104	1.94
11	B_1u	1618	1603	136.16
12	B_1u	1363	1351	5.74
13	B_1u	931	922	14.78
14	B_1u	734	728	0.93
15	B_2g	1065	1055	0.00
16	B_2g	841	833	0.00
17	B_2g	281	278	0.00
18	B_2u	3152	3123	7.95
19	B_2u	1593	1578	20.02
20	B_2u	1281	1269	40.13
21	B_2u	1046	1036	82.78
22	B_2u	382	379	17.60
23	B_3g	3133	3104	0.00
24	B_3g	1359	1347	0.00
25	B_3g	1191	1180	0.00
26	B_3g	589	583	0.00
27	B_3g	437	433	0.00
28	B_3u	937	928	92.39
29	B_3u	527	522	15.16
30	B_3u	107	106	8.25

Atom	y (Å)	z (Å)
C1	0.000	1.466
C2	0.000	-1.466
C3	1.259	0.676
C4	-1.259	0.676
C5	-1.259	-0.676
C6	1.259	-0.676
O7	0.000	2.723
O8	0.000	-2.723
H9	2.184	1.259
H10	-2.184	1.259
H11	-2.184	-1.259
H12	2.184	-1.259

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.9326	1.4869	1.4869	2.4851	2.4851	1.2572	4.1898	2.1935	2.1935	3.4923	3.4923
C2	2.9326		2.4851	2.4851	1.4869	1.4869	4.1898	1.2572	3.4923	3.4923	2.1935	2.1935
C3	1.4869	2.4851		2.5189	2.8588	1.3519	2.4039	3.6253	1.0928	3.4922	3.9496	2.1444
C4	1.4869	2.4851	2.5189		1.3519	2.8588	2.4039	3.6253	3.4922	1.0928	2.1444	3.9496
C5	2.4851	1.4869	2.8588	1.3519		2.5189	3.6253	2.4039	3.9496	2.1444	1.0928	3.4922
C6	2.4851	1.4869	1.3519	2.8588	2.5189		3.6253	2.4039	2.1444	3.9496	3.4922	1.0928
O7	1.2572	4.1898	2.4039	2.4039	3.6253	3.6253		5.4470	2.6293	2.6293	4.5419	4.5419
O8	4.1898	1.2572	3.6253	3.6253	2.4039	2.4039	5.4470		4.5419	4.5419	2.6293	2.6293
H9	2.1935	3.4923	1.0928	3.4922	3.9496	2.1444	2.6293	4.5419		4.3673	5.0413	2.5180
H10	2.1935	3.4923	3.4922	1.0928	2.1444	3.9496	2.6293	4.5419	4.3673		2.5180	5.0413
H11	3.4923	2.1935	3.9496	2.1444	1.0928	3.4922	4.5419	2.6293	5.0413	2.5180		4.3673
H12	3.4923	2.1935	2.1444	3.9496	3.4922	1.0928	4.5419	2.6293	2.5180	5.0413	4.3673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.109	C1	C3	H9	115.643
C1	C4	C5	122.109	C1	C4	H10	115.643
C2	C5	C4	122.109	C2	C5	H11	115.643
C2	C6	C3	122.109	C2	C6	H12	115.643
C3	C1	C4	115.781	C3	C1	O7	122.109
C3	C6	H12	122.247	C4	C1	O7	122.109
C4	C5	H11	122.247	C5	C2	C6	115.781
C5	C2	O8	122.109	C5	C4	H10	122.247
C6	C2	O8	122.109	C6	C3	H9	122.247

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: PBEPBE/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	0.348
2	C	0.348
3	C	-0.202
4	C	-0.202
5	C	-0.202
6	C	-0.202
7	O	-0.420
8	O	-0.420
9	H	0.238
10	H	0.238
11	H	0.238
12	H	0.238

<r²>	248.474
(<r²>)^1/2	15.763

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)