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	hartrees
Energy at 0K	-225.735410
Energy at 298.15K
HF Energy	-225.299214
Nuclear repulsion energy	99.688045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3021	3021
2	A_g	1600	1600
3	A_g	1396	1396
4	A_g	1021	1021
5	A_g	541	541
6	A_u	874	874
7	A_u	203	203
8	B_g	1106	1106
9	B_u	3020	3020
10	B_u	1576	1576
11	B_u	1374	1374
12	B_u	310	310

Atom	x (Å)	y (Å)
C1	-0.332	0.684
C2	0.332	-0.684
H3	-1.432	0.636
H4	1.432	-0.636
O5	0.332	1.745
O6	-0.332	-1.745

	C1	C2	H3	H4	O5	O6
C1		1.5209	1.1006	2.2027	1.2513	2.4288
C2	1.5209		2.2027	1.1006	2.4288	1.2513
H3	1.1006	2.2027		3.1326	2.0833	2.6219
H4	2.2027	1.1006	3.1326		2.6219	2.0833
O5	1.2513	2.4288	2.0833	2.6219		3.5520
O6	2.4288	1.2513	2.6219	2.0833	3.5520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	113.358	C1	C2	O6	122.061
C2	C1	H3	113.358	C2	C1	O5	122.061
H3	C1	O5	124.580	H4	C2	O6	124.580

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: ROMP2/3-21G

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	0.237
2	C	0.237
3	H	0.248
4	H	0.248
5	O	-0.486
6	O	-0.486

<r²>	77.969
(<r²>)^1/2	8.830

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: ROMP2/3-21G

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)