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	hartrees
Energy at 0K	-381.100908
Energy at 298.15K	-381.105155
Nuclear repulsion energy	321.005012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3128	3096	0.00
2	A_g	1663	1646	0.00
3	A_g	1629	1612	0.00
4	A_g	1131	1119	0.00
5	A_g	759	751	0.00
6	A_g	442	438	0.00
7	A_u	976	966	0.00
8	A_u	316	312	0.00
9	B_1g	731	724	0.00
10	B_1u	3108	3075	8.09
11	B_1u	1670	1652	305.74
12	B_1u	1339	1325	4.74
13	B_1u	921	911	19.42
14	B_1u	737	730	0.67
15	B_2g	988	977	0.00
16	B_2g	784	776	0.00
17	B_2g	221	219	0.00
18	B_2u	3125	3093	14.15
19	B_2u	1592	1575	19.02
20	B_2u	1280	1267	66.48
21	B_2u	1050	1039	55.54
22	B_2u	399	395	21.46
23	B_3g	3108	3076	0.00
24	B_3g	1353	1339	0.00
25	B_3g	1195	1182	0.00
26	B_3g	584	578	0.00
27	B_3g	437	433	0.00
28	B_3u	882	873	79.83
29	B_3u	495	490	6.54
30	B_3u	92	91	10.89

Atom	y (Å)	z (Å)
C1	0.000	1.451
C2	0.000	-1.451
C3	1.268	0.675
C4	-1.268	0.675
C5	-1.268	-0.675
C6	1.268	-0.675
O7	0.000	2.682
O8	0.000	-2.682
H9	2.188	1.266
H10	-2.188	1.266
H11	-2.188	-1.266
H12	2.188	-1.266

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.9014	1.4864	1.4864	2.4749	2.4749	1.2313	4.1327	2.1958	2.1958	3.4886	3.4886
C2	2.9014		2.4749	2.4749	1.4864	1.4864	4.1327	1.2313	3.4886	3.4886	2.1958	2.1958
C3	1.4864	2.4749		2.5357	2.8725	1.3497	2.3741	3.5883	1.0940	3.5061	3.9638	2.1483
C4	1.4864	2.4749	2.5357		1.3497	2.8725	2.3741	3.5883	3.5061	1.0940	2.1483	3.9638
C5	2.4749	1.4864	2.8725	1.3497		2.5357	3.5883	2.3741	3.9638	2.1483	1.0940	3.5061
C6	2.4749	1.4864	1.3497	2.8725	2.5357		3.5883	2.3741	2.1483	3.9638	3.5061	1.0940
O7	1.2313	4.1327	2.3741	2.3741	3.5883	3.5883		5.3641	2.6060	2.6060	4.5142	4.5142
O8	4.1327	1.2313	3.5883	3.5883	2.3741	2.3741	5.3641		4.5142	4.5142	2.6060	2.6060
H9	2.1958	3.4886	1.0940	3.5061	3.9638	2.1483	2.6060	4.5142		4.3761	5.0563	2.5329
H10	2.1958	3.4886	3.5061	1.0940	2.1483	3.9638	2.6060	4.5142	4.3761		2.5329	5.0563
H11	3.4886	2.1958	3.9638	2.1483	1.0940	3.5061	4.5142	2.6060	5.0563	2.5329		4.3761
H12	3.4886	2.1958	2.1483	3.9638	3.5061	1.0940	4.5142	2.6060	2.5329	5.0563	4.3761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.465	C1	C3	H9	115.799
C1	C4	C5	121.465	C1	C4	H10	115.799
C2	C5	C4	121.465	C2	C5	H11	115.799
C2	C6	C3	121.465	C2	C6	H12	115.799
C3	C1	C4	117.069	C3	C1	O7	121.465
C3	C6	H12	122.736	C4	C1	O7	121.465
C4	C5	H11	122.736	C5	C2	C6	117.069
C5	C2	O8	121.465	C5	C4	H10	122.736
C6	C2	O8	121.465	C6	C3	H9	122.736

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: PBEPBE/6-311G*

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	0.253
2	C	0.253
3	C	-0.219
4	C	-0.219
5	C	-0.219
6	C	-0.219
7	O	-0.260
8	O	-0.260
9	H	0.222
10	H	0.222
11	H	0.222
12	H	0.222

<r²>	245.278
(<r²>)^1/2	15.661

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)