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	hartrees
Energy at 0K	-227.381081
Energy at 298.15K
HF Energy	-226.610463
Nuclear repulsion energy	101.673210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3006	3006
2	A_g	1793	1793
3	A_g	1386	1386
4	A_g	1095	1095
5	A_g	559	559
6	A_u	825	825
7	A_u	145	145
8	B_g	1074	1074
9	B_u	3002	3002
10	B_u	1774	1774
11	B_u	1347	1347
12	B_u	317	317

Atom	x (Å)	y (Å)
C1	-0.329	0.686
C2	0.329	-0.686
H3	-1.435	0.668
H4	1.435	-0.668
O5	0.329	1.702
O6	-0.329	-1.702

	C1	C2	H3	H4	O5	O6
C1		1.5225	1.1058	2.2241	1.2103	2.3883
C2	1.5225		2.2241	1.1058	2.3883	1.2103
H3	1.1058	2.2241		3.1655	2.0447	2.6152
H4	2.2241	1.1058	3.1655		2.6152	2.0447
O5	1.2103	2.3883	2.0447	2.6152		3.4669
O6	2.3883	1.2103	2.6152	2.0447	3.4669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.672	C1	C2	O6	121.419
C2	C1	H3	114.672	C2	C1	O5	121.419
H3	C1	O5	123.909	H4	C2	O6	123.909

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: CCSD(T)/6-31G(2df,p)

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)/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)