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	hartrees
Energy at 0K	-227.226131
Energy at 298.15K
HF Energy	-226.606367
Nuclear repulsion energy	101.075466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3015	3015
2	A_g	1766	1766
3	A_g	1382	1382
4	A_g	1105	1105
5	A_g	564	564
6	A_u	835	835
7	A_u	156	156
8	B_g	1080	1080
9	B_u	3007	3007
10	B_u	1748	1748
11	B_u	1335	1335
12	B_u	325	325

Atom	x (Å)	y (Å)
C1	-0.329	0.687
C2	0.329	-0.687
H3	-1.446	0.661
H4	1.446	-0.661
O5	0.329	1.713
O6	-0.329	-1.713

	C1	C2	H3	H4	O5	O6
C1		1.5230	1.1168	2.2287	1.2194	2.3998
C2	1.5230		2.2287	1.1168	2.3998	1.2194
H3	1.1168	2.2287		3.1795	2.0631	2.6238
H4	2.2287	1.1168	3.1795		2.6238	2.0631
O5	1.2194	2.3998	2.0631	2.6238		3.4889
O6	2.3998	1.2194	2.6238	2.0631	3.4889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.305	C1	C2	O6	121.716
C2	C1	H3	114.305	C2	C1	O5	121.716
H3	C1	O5	123.979	H4	C2	O6	123.979

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: ROMP2/cc-pVDZ

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	0.219
2	C	0.219
3	H	0.062
4	H	0.062
5	O	-0.280
6	O	-0.280

<r²>	76.053
(<r²>)^1/2	8.721

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: ROMP2/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)