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	hartrees
Energy at 0K	-227.444109
Energy at 298.15K
HF Energy	-226.673977
Nuclear repulsion energy	101.805628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3019	3019
2	A_g	1756	1756
3	A_g	1387	1387
4	A_g	1103	1103
5	A_g	560	560
6	A_u	825	825
7	A_u	129	129
8	B_g	1077	1077
9	B_u	3016	3016
10	B_u	1743	1743
11	B_u	1346	1346
12	B_u	335	335

Atom	x (Å)	y (Å)
C1	-0.329	0.683
C2	0.329	-0.683
H3	-1.431	0.674
H4	1.431	-0.674
O5	0.329	1.699
O6	-0.329	-1.699

	C1	C2	H3	H4	O5	O6
C1		1.5165	1.1024	2.2226	1.2106	2.3823
C2	1.5165		2.2226	1.1024	2.3823	1.2106
H3	1.1024	2.2226		3.1640	2.0375	2.6163
H4	2.2226	1.1024	3.1640		2.6163	2.0375
O5	1.2106	2.3823	2.0375	2.6163		3.4615
O6	2.3823	1.2106	2.6163	2.0375	3.4615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.228	C1	C2	O6	121.339
C2	C1	H3	115.228	C2	C1	O5	121.339
H3	C1	O5	123.434	H4	C2	O6	123.434

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: ROMP2/6-311+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	0.539
2	C	0.539
3	H	0.146
4	H	0.146
5	O	-0.685
6	O	-0.685

<r²>	75.343
(<r²>)^1/2	8.680

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: ROMP2/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)