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	hartrees
Energy at 0K	-227.220854
Energy at 298.15K
HF Energy	-226.597605
Nuclear repulsion energy	101.121362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3085	3085
2	A_g	1741	1741
3	A_g	1402	1402
4	A_g	1120	1120
5	A_g	566	566
6	A_u	823	823
7	A_u	133	133
8	B_g	1073	1073
9	B_u	3082	3082
10	B_u	1722	1722
11	B_u	1365	1365
12	B_u	342	342

Atom	x (Å)	y (Å)
C1	-0.333	0.680
C2	0.333	-0.680
H3	-1.433	0.675
H4	1.433	-0.675
O5	0.333	1.710
O6	-0.333	-1.710

	C1	C2	H3	H4	O5	O6
C1		1.5142	1.1004	2.2260	1.2264	2.3904
C2	1.5142		2.2260	1.1004	2.3904	1.2264
H3	1.1004	2.2260		3.1684	2.0467	2.6272
H4	2.2260	1.1004	3.1684		2.6272	2.0467
O5	1.2264	2.3904	2.0467	2.6272		3.4848
O6	2.3904	1.2264	2.6272	2.0467	3.4848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.819	C1	C2	O6	121.080
C2	C1	H3	115.819	C2	C1	O5	121.080
H3	C1	O5	123.101	H4	C2	O6	123.101

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: ROMP2/6-31+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	0.252
2	C	0.252
3	H	0.178
4	H	0.178
5	O	-0.430
6	O	-0.430

<r²>	76.200
(<r²>)^1/2	8.729

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: ROMP2/6-31+G**

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)