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	hartrees
Energy at 0K	-227.581428
Energy at 298.15K
HF Energy	-226.674891
Nuclear repulsion energy	101.990455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	2996	2996
2	A_g	1790	1790
3	A_g	1385	1385
4	A_g	1099	1099
5	A_g	562	562
6	A_u	819	819
7	A_u	132	132
8	B_g	1070	1070
9	B_u	2993	2993
10	B_u	1770	1770
11	B_u	1345	1345
12	B_u	336	336

Atom	x (Å)	y (Å)
C1	-0.329	0.684
C2	0.329	-0.684
H3	-1.432	0.676
H4	1.432	-0.676
O5	0.329	1.695
O6	-0.329	-1.695

	C1	C2	H3	H4	O5	O6
C1		1.5179	1.1030	2.2249	1.2065	2.3795
C2	1.5179		2.2249	1.1030	2.3795	1.2065
H3	1.1030	2.2249		3.1669	2.0345	2.6155
H4	2.2249	1.1030	3.1669		2.6155	2.0345
O5	1.2065	2.3795	2.0345	2.6155		3.4541
O6	2.3795	1.2065	2.6155	2.0345	3.4541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.271	C1	C2	O6	121.284
C2	C1	H3	115.271	C2	C1	O5	121.284
H3	C1	O5	123.446	H4	C2	O6	123.446

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: CCSD(T)=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)