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	hartrees
Energy at 0K	-381.144743
Energy at 298.15K	-381.149045
Nuclear repulsion energy	321.652856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3124	3102	0.00
2	A_g	1652	1641	0.00
3	A_g	1625	1614	0.00
4	A_g	1124	1117	0.00
5	A_g	761	756	0.00
6	A_g	442	439	0.00
7	A_u	993	986	0.00
8	A_u	320	317	0.00
9	B_1g	737	732	0.00
10	B_1u	3104	3083	3.67
11	B_1u	1660	1648	305.89
12	B_1u	1337	1328	6.39
13	B_1u	924	917	18.38
14	B_1u	738	733	0.54
15	B_2g	1002	996	0.00
16	B_2g	796	791	0.00
17	B_2g	224	223	0.00
18	B_2u	3121	3100	6.86
19	B_2u	1588	1577	19.23
20	B_2u	1280	1271	66.71
21	B_2u	1047	1040	45.28
22	B_2u	399	396	20.54
23	B_3g	3104	3083	0.00
24	B_3g	1352	1343	0.00
25	B_3g	1195	1187	0.00
26	B_3g	585	581	0.00
27	B_3g	437	434	0.00
28	B_3u	889	882	67.14
29	B_3u	496	492	5.38
30	B_3u	90	89	11.98

Atom	y (Å)	z (Å)
C1	0.000	1.445
C2	0.000	-1.445
C3	1.266	0.673
C4	-1.266	0.673
C5	-1.266	-0.673
C6	1.266	-0.673
O7	0.000	2.676
O8	0.000	-2.676
H9	2.184	1.264
H10	-2.184	1.264
H11	-2.184	-1.264
H12	2.184	-1.264

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8895	1.4826	1.4826	2.4675	2.4675	1.2314	4.1209	2.1911	2.1911	3.4795	3.4795
C2	2.8895		2.4675	2.4675	1.4826	1.4826	4.1209	1.2314	3.4795	3.4795	2.1911	2.1911
C3	1.4826	2.4675		2.5321	2.8678	1.3464	2.3696	3.5806	1.0915	3.4999	3.9565	2.1437
C4	1.4826	2.4675	2.5321		1.3464	2.8678	2.3696	3.5806	3.4999	1.0915	2.1437	3.9565
C5	2.4675	1.4826	2.8678	1.3464		2.5321	3.5806	2.3696	3.9565	2.1437	1.0915	3.4999
C6	2.4675	1.4826	1.3464	2.8678	2.5321		3.5806	2.3696	2.1437	3.9565	3.4999	1.0915
O7	1.2314	4.1209	2.3696	2.3696	3.5806	3.5806		5.3523	2.6003	2.6003	4.5050	4.5050
O8	4.1209	1.2314	3.5806	3.5806	2.3696	2.3696	5.3523		4.5050	4.5050	2.6003	2.6003
H9	2.1911	3.4795	1.0915	3.4999	3.9565	2.1437	2.6003	4.5050		4.3672	5.0464	2.5285
H10	2.1911	3.4795	3.4999	1.0915	2.1437	3.9565	2.6003	4.5050	4.3672		2.5285	5.0464
H11	3.4795	2.1911	3.9565	2.1437	1.0915	3.4999	4.5050	2.6003	5.0464	2.5285		4.3672
H12	3.4795	2.1911	2.1437	3.9565	3.4999	1.0915	4.5050	2.6003	2.5285	5.0464	4.3672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.359	C1	C3	H9	115.852
C1	C4	C5	121.359	C1	C4	H10	115.852
C2	C5	C4	121.359	C2	C5	H11	115.852
C2	C6	C3	121.359	C2	C6	H12	115.852
C3	C1	C4	117.282	C3	C1	O7	121.359
C3	C6	H12	122.789	C4	C1	O7	121.359
C4	C5	H11	122.789	C5	C2	C6	117.282
C5	C2	O8	121.359	C5	C4	H10	122.789
C6	C2	O8	121.359	C6	C3	H9	122.789

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: PBEPBE/cc-pVTZ

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	0.206
2	C	0.206
3	C	-0.115
4	C	-0.115
5	C	-0.115
6	C	-0.115
7	O	-0.231
8	O	-0.231
9	H	0.128
10	H	0.128
11	H	0.128
12	H	0.128

<r²>	244.410
(<r²>)^1/2	15.634

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)