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	hartrees
Energy at 0K	-381.347041
Energy at 298.15K	-381.351303
HF Energy	-381.347041
Nuclear repulsion energy	322.003558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3136	3095	0.00
2	A_g	1655	1634	0.00
3	A_g	1626	1605	0.00
4	A_g	1144	1129	0.00
5	A_g	756	747	0.00
6	A_g	445	439	0.00
7	A_u	997	984	0.00
8	A_u	316	312	0.00
9	B_1g	738	728	0.00
10	B_1u	3113	3073	5.66
11	B_1u	1653	1632	396.60
12	B_1u	1351	1334	2.24
13	B_1u	887	875	15.49
14	B_1u	726	716	0.56
15	B_2g	1003	990	0.00
16	B_2g	775	765	0.00
17	B_2g	209	206	0.00
18	B_2u	3133	3092	11.22
19	B_2u	1588	1568	17.03
20	B_2u	1285	1268	69.83
21	B_2u	1059	1045	44.59
22	B_2u	404	398	20.72
23	B_3g	3115	3075	0.00
24	B_3g	1358	1341	0.00
25	B_3g	1203	1187	0.00
26	B_3g	587	579	0.00
27	B_3g	445	439	0.00
28	B_3u	890	878	66.20
29	B_3u	499	493	4.94
30	B_3u	86	85	13.99

Atom	y (Å)	z (Å)
C1	0.000	1.445
C2	0.000	-1.445
C3	1.267	0.672
C4	-1.267	0.672
C5	-1.267	-0.672
C6	1.267	-0.672
O7	0.000	2.672
O8	0.000	-2.672
H9	2.182	1.258
H10	-2.182	1.258
H11	-2.182	-1.258
H12	2.182	-1.258

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.8910	1.4839	1.4839	2.4676	2.4676	1.2264	4.1174	2.1901	2.1901	3.4745	3.4745
C2	2.8910		2.4676	2.4676	1.4839	1.4839	4.1174	1.2264	3.4745	3.4745	2.1901	2.1901
C3	1.4839	2.4676		2.5330	2.8677	1.3445	2.3670	3.5759	1.0871	3.4981	3.9522	2.1367
C4	1.4839	2.4676	2.5330		1.3445	2.8677	2.3670	3.5759	3.4981	1.0871	2.1367	3.9522
C5	2.4676	1.4839	2.8677	1.3445		2.5330	3.5759	2.3670	3.9522	2.1367	1.0871	3.4981
C6	2.4676	1.4839	1.3445	2.8677	2.5330		3.5759	2.3670	2.1367	3.9522	3.4981	1.0871
O7	1.2264	4.1174	2.3670	2.3670	3.5759	3.5759		5.3438	2.6000	2.6000	4.4953	4.4953
O8	4.1174	1.2264	3.5759	3.5759	2.3670	2.3670	5.3438		4.4953	4.4953	2.6000	2.6000
H9	2.1901	3.4745	1.0871	3.4981	3.9522	2.1367	2.6000	4.4953		4.3642	5.0378	2.5166
H10	2.1901	3.4745	3.4981	1.0871	2.1367	3.9522	2.6000	4.4953	4.3642		2.5166	5.0378
H11	3.4745	2.1901	3.9522	2.1367	1.0871	3.4981	4.4953	2.6000	5.0378	2.5166		4.3642
H12	3.4745	2.1901	2.1367	3.9522	3.4981	1.0871	4.4953	2.6000	2.5166	5.0378	4.3642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.734	C1	C3	H9	115.455
C1	C4	C5	121.734	C1	C4	H10	115.455
C2	C5	C4	121.734	C2	C5	H11	115.455
C2	C6	C3	121.734	C2	C6	H12	115.455
C3	C1	C4	116.532	C3	C1	O7	121.734
C3	C6	H12	122.811	C4	C1	O7	121.734
C4	C5	H11	122.811	C5	C2	C6	116.532
C5	C2	O8	121.734	C5	C4	H10	122.811
C6	C2	O8	121.734	C6	C3	H9	122.811

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: B97D3/6-311+G(3df,2p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.393
2	C	0.393
3	C	0.038
4	C	0.038
5	C	0.038
6	C	0.038
7	O	-0.700
8	O	-0.700
9	H	0.116
10	H	0.116
11	H	0.116
12	H	0.116

<r²>	244.347
(<r²>)^1/2	15.632

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)