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	hartrees
Energy at 0K	-381.236777
Energy at 298.15K	-381.241035
HF Energy	-381.236777
Nuclear repulsion energy	320.490727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3161	3106	0.00
2	A_g	1663	1635	0.00
3	A_g	1626	1598	0.00
4	A_g	1146	1127	0.00
5	A_g	761	748	0.00
6	A_g	446	438	0.00
7	A_u	982	965	0.00
8	A_u	318	313	0.00
9	B_1g	732	719	0.00
10	B_1u	3141	3087	5.30
11	B_1u	1663	1635	388.79
12	B_1u	1357	1333	3.34
13	B_1u	927	911	20.48
14	B_1u	741	728	0.49
15	B_2g	985	968	0.00
16	B_2g	765	752	0.00
17	B_2g	217	214	0.00
18	B_2u	3158	3104	12.51
19	B_2u	1594	1567	17.48
20	B_2u	1291	1268	73.35
21	B_2u	1063	1045	45.35
22	B_2u	401	394	21.47
23	B_3g	3141	3087	0.00
24	B_3g	1366	1342	0.00
25	B_3g	1207	1186	0.00
26	B_3g	588	578	0.00
27	B_3g	447	439	0.00
28	B_3u	877	862	76.22
29	B_3u	497	488	5.59
30	B_3u	89	87	14.16

Atom	y (Å)	z (Å)
C1	0.000	1.449
C2	0.000	-1.449
C3	1.272	0.677
C4	-1.272	0.677
C5	-1.272	-0.677
C6	1.272	-0.677
O7	0.000	2.686
O8	0.000	-2.686
H9	2.190	1.264
H10	-2.190	1.264
H11	-2.190	-1.264
H12	2.190	-1.264

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8983	1.4879	1.4879	2.4770	2.4770	1.2366	4.1350	2.1978	2.1978	3.4867	3.4867
C2	2.8983		2.4770	2.4770	1.4879	1.4879	4.1350	1.2366	3.4867	3.4867	2.1978	2.1978
C3	1.4879	2.4770		2.5430	2.8806	1.3531	2.3778	3.5948	1.0902	3.5110	3.9683	2.1469
C4	1.4879	2.4770	2.5430		1.3531	2.8806	2.3778	3.5948	3.5110	1.0902	2.1469	3.9683
C5	2.4770	1.4879	2.8806	1.3531		2.5430	3.5948	2.3778	3.9683	2.1469	1.0902	3.5110
C6	2.4770	1.4879	1.3531	2.8806	2.5430		3.5948	2.3778	2.1469	3.9683	3.5110	1.0902
O7	1.2366	4.1350	2.3778	2.3778	3.5948	3.5948		5.3716	2.6111	2.6111	4.5163	4.5163
O8	4.1350	1.2366	3.5948	3.5948	2.3778	2.3778	5.3716		4.5163	4.5163	2.6111	2.6111
H9	2.1978	3.4867	1.0902	3.5110	3.9683	2.1469	2.6111	4.5163		4.3800	5.0571	2.5279
H10	2.1978	3.4867	3.5110	1.0902	2.1469	3.9683	2.6111	4.5163	4.3800		2.5279	5.0571
H11	3.4867	2.1978	3.9683	2.1469	1.0902	3.5110	4.5163	2.6111	5.0571	2.5279		4.3800
H12	3.4867	2.1978	2.1469	3.9683	3.5110	1.0902	4.5163	2.6111	2.5279	5.0571	4.3800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.713	C1	C3	H9	115.492
C1	C4	C5	121.713	C1	C4	H10	115.492
C2	C5	C4	121.713	C2	C5	H11	115.492
C2	C6	C3	121.713	C2	C6	H12	115.492
C3	C1	C4	116.574	C3	C1	O7	121.713
C3	C6	H12	122.795	C4	C1	O7	121.713
C4	C5	H11	122.795	C5	C2	C6	116.574
C5	C2	O8	121.713	C5	C4	H10	122.795
C6	C2	O8	121.713	C6	C3	H9	122.795

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: B97D3/6-31+G**

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	-0.184
2	C	-0.184
3	C	0.127
4	C	0.127
5	C	0.127
6	C	0.127
7	O	-0.406
8	O	-0.406
9	H	0.168
10	H	0.168
11	H	0.168
12	H	0.168

<r²>	246.521
(<r²>)^1/2	15.701

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)