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	hartrees
Energy at 0K	-227.327835
Energy at 298.15K
HF Energy	-226.667562
Nuclear repulsion energy	101.550970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3035	3035
2	A_g	1744	1744
3	A_g	1414	1414
4	A_g	1097	1097
5	A_g	562	562
6	A_u	823	823
7	A_u	129	129
8	B_g	1065	1065
9	B_u	3033	3033
10	B_u	1731	1731
11	B_u	1374	1374
12	B_u	342	342

Atom	x (Å)	y (Å)
C1	-0.329	0.684
C2	0.329	-0.684
H3	-1.431	0.673
H4	1.431	-0.673
O5	0.329	1.705
O6	-0.329	-1.705

	C1	C2	H3	H4	O5	O6
C1		1.5173	1.1021	2.2222	1.2149	2.3889
C2	1.5173		2.2222	1.1021	2.3889	1.2149
H3	1.1021	2.2222		3.1628	2.0399	2.6215
H4	2.2222	1.1021	3.1628		2.6215	2.0399
O5	1.2149	2.3889	2.0399	2.6215		3.4732
O6	2.3889	1.2149	2.6215	2.0399	3.4732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.151	C1	C2	O6	121.539
C2	C1	H3	115.151	C2	C1	O5	121.539
H3	C1	O5	123.309	H4	C2	O6	123.309

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: ROMP2/TZVP

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	0.234
2	C	0.234
3	H	0.097
4	H	0.097
5	O	-0.331
6	O	-0.331

<r²>	75.749
(<r²>)^1/2	8.703

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: ROMP2/TZVP

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)