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	hartrees
Energy at 0K	-227.443261
Energy at 298.15K
HF Energy	-226.674495
Nuclear repulsion energy	101.730143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3021	3021
2	A_g	1754	1754
3	A_g	1391	1391
4	A_g	1108	1108
5	A_g	562	562
6	A_u	835	835
7	A_u	139	139
8	B_g	1082	1082
9	B_u	3016	3016
10	B_u	1739	1739
11	B_u	1347	1347
12	B_u	332	332

Atom	x (Å)	y (Å)
C1	-0.329	0.682
C2	0.329	-0.682
H3	-1.430	0.667
H4	1.430	-0.667
O5	0.329	1.702
O6	-0.329	-1.702

	C1	C2	H3	H4	O5	O6
C1		1.5142	1.1013	2.2164	1.2131	2.3840
C2	1.5142		2.2164	1.1013	2.3840	1.2131
H3	1.1013	2.2164		3.1556	2.0400	2.6127
H4	2.2164	1.1013	3.1556		2.6127	2.0400
O5	1.2131	2.3840	2.0400	2.6127		3.4666
O6	2.3840	1.2131	2.6127	2.0400	3.4666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.946	C1	C2	O6	121.493
C2	C1	H3	114.946	C2	C1	O5	121.493
H3	C1	O5	123.561	H4	C2	O6	123.561

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: ROMP2/cc-pVTZ

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	0.186
2	C	0.186
3	H	0.116
4	H	0.116
5	O	-0.302
6	O	-0.302

<r²>	75.294
(<r²>)^1/2	8.677

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: ROMP2/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)