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	hartrees
Energy at 0K	-381.340225
Energy at 298.15K	-381.344677
HF Energy	-381.340225
Nuclear repulsion energy	322.563071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3243	3088	0.00
2	A_g	1815	1729	0.00
3	A_g	1725	1643	0.00
4	A_g	1176	1120	0.00
5	A_g	781	743	0.00
6	A_g	455	434	0.00
7	A_u	1035	985	0.00
8	A_u	343	327	0.00
9	B_1g	764	728	0.00
10	B_1u	3224	3070	0.90
11	B_1u	1806	1720	515.62
12	B_1u	1390	1324	7.60
13	B_1u	953	908	16.58
14	B_1u	759	723	0.08
15	B_2g	1029	980	0.00
16	B_2g	787	750	0.00
17	B_2g	223	213	0.00
18	B_2u	3240	3086	2.93
19	B_2u	1698	1617	16.49
20	B_2u	1337	1273	84.85
21	B_2u	1096	1044	44.02
22	B_2u	418	398	26.84
23	B_3g	3224	3070	0.00
24	B_3g	1412	1344	0.00
25	B_3g	1247	1187	0.00
26	B_3g	605	576	0.00
27	B_3g	455	434	0.00
28	B_3u	910	867	94.64
29	B_3u	519	494	4.49
30	B_3u	92	87	15.59

Atom	y (Å)	z (Å)
C1	0.000	1.450
C2	0.000	-1.450
C3	1.272	0.669
C4	-1.272	0.669
C5	-1.272	-0.669
C6	1.272	-0.669
O7	0.000	2.665
O8	0.000	-2.665
H9	2.186	1.257
H10	-2.186	1.257
H11	-2.186	-1.257
H12	2.186	-1.257

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12
C1		2.9002	1.4929	1.4929	2.4720	2.4720	1.2145	4.1147	2.1948	2.1948	3.4793	3.4793
C2	2.9002		2.4720	2.4720	1.4929	1.4929	4.1147	1.2145	3.4793	3.4793	2.1948	2.1948
C3	1.4929	2.4720		2.5448	2.8754	1.3386	2.3665	3.5684	1.0863	3.5082	3.9587	2.1317
C4	1.4929	2.4720	2.5448		1.3386	2.8754	2.3665	3.5684	3.5082	1.0863	2.1317	3.9587
C5	2.4720	1.4929	2.8754	1.3386		2.5448	3.5684	2.3665	3.9587	2.1317	1.0863	3.5082
C6	2.4720	1.4929	1.3386	2.8754	2.5448		3.5684	2.3665	2.1317	3.9587	3.5082	1.0863
O7	1.2145	4.1147	2.3665	2.3665	3.5684	3.5684		5.3292	2.6004	2.6004	4.4894	4.4894
O8	4.1147	1.2145	3.5684	3.5684	2.3665	2.3665	5.3292		4.4894	4.4894	2.6004	2.6004
H9	2.1948	3.4793	1.0863	3.5082	3.9587	2.1317	2.6004	4.4894		4.3725	5.0432	2.5131
H10	2.1948	3.4793	3.5082	1.0863	2.1317	3.9587	2.6004	4.4894	4.3725		2.5131	5.0432
H11	3.4793	2.1948	3.9587	2.1317	1.0863	3.5082	4.4894	2.6004	5.0432	2.5131		4.3725
H12	3.4793	2.1948	2.1317	3.9587	3.5082	1.0863	4.4894	2.6004	2.5131	5.0432	4.3725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.535	C1	C3	H9	115.739
C1	C4	C5	121.535	C1	C4	H10	115.739
C2	C5	C4	121.535	C2	C5	H11	115.739
C2	C6	C3	121.535	C2	C6	H12	115.739
C3	C1	C4	116.929	C3	C1	O7	121.535
C3	C6	H12	122.726	C4	C1	O7	121.535
C4	C5	H11	122.726	C5	C2	C6	116.929
C5	C2	O8	121.535	C5	C4	H10	122.726
C6	C2	O8	121.535	C6	C3	H9	122.726

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)

using model chemistry: wB97X-D/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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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	-0.134
2	C	-0.134
3	C	0.095
4	C	0.095
5	C	0.095
6	C	0.095
7	O	-0.439
8	O	-0.439
9	H	0.191
10	H	0.191
11	H	0.191
12	H	0.191

<r²>	243.513
(<r²>)^1/2	15.605

All results from a given calculation for C6H4O2 (parabenzoquinone)

using model chemistry: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for C₆H₄O₂ (parabenzoquinone)