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	hartrees
Energy at 0K	-381.315320
Energy at 298.15K	-381.319722
Nuclear repulsion energy	323.184660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3237	3090	0.00
2	A_g	1789	1709	0.00
3	A_g	1715	1638	0.00
4	A_g	1160	1107	0.00
5	A_g	786	750	0.00
6	A_g	448	428	0.00
7	A_u	1019	973	0.00
8	A_u	333	318	0.00
9	B_1g	756	722	0.00
10	B_1u	3217	3072	1.70
11	B_1u	1790	1709	340.38
12	B_1u	1381	1319	7.94
13	B_1u	944	902	15.53
14	B_1u	757	723	0.89
15	B_2g	1024	978	0.00
16	B_2g	795	759	0.00
17	B_2g	234	224	0.00
18	B_2u	3234	3088	4.96
19	B_2u	1682	1606	17.84
20	B_2u	1336	1276	87.38
21	B_2u	1084	1035	40.02
22	B_2u	411	393	26.28
23	B_3g	3218	3072	0.00
24	B_3g	1409	1345	0.00
25	B_3g	1237	1181	0.00
26	B_3g	598	571	0.00
27	B_3g	438	418	0.00
28	B_3u	905	864	79.45
29	B_3u	510	487	2.41
30	B_3u	95	91	12.88

Atom	y (Å)	z (Å)
C1	0.000	1.439
C2	0.000	-1.439
C3	1.265	0.669
C4	-1.265	0.669
C5	-1.265	-0.669
C6	1.265	-0.669
O7	0.000	2.659
O8	0.000	-2.659
H9	2.177	1.256
H10	-2.177	1.256
H11	-2.177	-1.256
H12	2.177	-1.256

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8775	1.4803	1.4803	2.4581	2.4581	1.2202	4.0977	2.1842	2.1842	3.4643	3.4643
C2	2.8775		2.4581	2.4581	1.4803	1.4803	4.0977	1.2202	3.4643	3.4643	2.1842	2.1842
C3	1.4803	2.4581		2.5290	2.8613	1.3383	2.3576	3.5602	1.0847	3.4908	3.9432	2.1306
C4	1.4803	2.4581	2.5290		1.3383	2.8613	2.3576	3.5602	3.4908	1.0847	2.1306	3.9432
C5	2.4581	1.4803	2.8613	1.3383		2.5290	3.5602	2.3576	3.9432	2.1306	1.0847	3.4908
C6	2.4581	1.4803	1.3383	2.8613	2.5290		3.5602	2.3576	2.1306	3.9432	3.4908	1.0847
O7	1.2202	4.0977	2.3576	2.3576	3.5602	3.5602		5.3179	2.5893	2.5893	4.4796	4.4796
O8	4.0977	1.2202	3.5602	3.5602	2.3576	2.3576	5.3179		4.4796	4.4796	2.5893	2.5893
H9	2.1842	3.4643	1.0847	3.4908	3.9432	2.1306	2.5893	4.4796		4.3531	5.0263	2.5127
H10	2.1842	3.4643	3.4908	1.0847	2.1306	3.9432	2.5893	4.4796	4.3531		2.5127	5.0263
H11	3.4643	2.1842	3.9432	2.1306	1.0847	3.4908	4.4796	2.5893	5.0263	2.5127		4.3531
H12	3.4643	2.1842	2.1306	3.9432	3.4908	1.0847	4.4796	2.5893	2.5127	5.0263	4.3531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.325	C1	C3	H9	115.899
C1	C4	C5	121.325	C1	C4	H10	115.899
C2	C5	C4	121.325	C2	C5	H11	115.899
C2	C6	C3	121.325	C2	C6	H12	115.899
C3	C1	C4	117.349	C3	C1	O7	121.325
C3	C6	H12	122.776	C4	C1	O7	121.325
C4	C5	H11	122.776	C5	C2	C6	117.349
C5	C2	O8	121.325	C5	C4	H10	122.776
C6	C2	O8	121.325	C6	C3	H9	122.776

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: B1B95/6-31G**

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	0.398
2	C	0.398
3	C	-0.128
4	C	-0.128
5	C	-0.128
6	C	-0.128
7	O	-0.448
8	O	-0.448
9	H	0.153
10	H	0.153
11	H	0.153
12	H	0.153

<r²>	241.699
(<r²>)^1/2	15.547

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)