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	hartrees
Energy at 0K	-227.576567
Energy at 298.15K
HF Energy	-226.679932
Nuclear repulsion energy	102.071690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	2985	2985
2	A_g	1787	1787
3	A_g	1380	1380
4	A_g	1099	1099
5	A_g	561	561
6	A_u	836	836
7	A_u	140	140
8	B_g	1091	1091
9	B_u	2978	2978
10	B_u	1770	1770
11	B_u	1337	1337
12	B_u	333	333

Atom	x (Å)	y (Å)
C1	-0.328	0.682
C2	0.328	-0.682
H3	-1.429	0.672
H4	1.429	-0.672
O5	0.328	1.695
O6	-0.328	-1.695

	C1	C2	H3	H4	O5	O6
C1		1.5142	1.1003	2.2181	1.2069	2.3768
C2	1.5142		2.2181	1.1003	2.3768	1.2069
H3	1.1003	2.2181		3.1573	2.0333	2.6095
H4	2.2181	1.1003	3.1573		2.6095	2.0333
O5	1.2069	2.3768	2.0333	2.6095		3.4523
O6	2.3768	1.2069	2.6095	2.0333	3.4523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.157	C1	C2	O6	121.315
C2	C1	H3	115.157	C2	C1	O5	121.315
H3	C1	O5	123.528	H4	C2	O6	123.528

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: CCSD(T)=FULL/daug-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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All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: CCSD(T)=FULL/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)