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	hartrees
Energy at 0K	-227.536814
Energy at 298.15K
HF Energy	-226.687270
Nuclear repulsion energy	102.288497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3021	3021	0.00
2	A_g	1842	1842	0.00
3	A_g	1408	1408	0.00
4	A_g	1114	1114	0.00
5	A_g	571	571	0.00
6	A_u	841	841	1.47
7	A_u	136	136	33.55
8	B_g	1096	1096	0.00
9	B_u	3018	3018	100.14
10	B_u	1816	1816	166.14
11	B_u	1364	1364	9.40
12	B_u	341	341	52.17

Atom	x (Å)	y (Å)
C1	-0.328	0.685
C2	0.328	-0.685
H3	-1.426	0.676
H4	1.426	-0.676
O5	0.328	1.691
O6	-0.328	-1.691

	C1	C2	H3	H4	O5	O6
C1		1.5186	1.0983	2.2196	1.2009	2.3764
C2	1.5186		2.2196	1.0983	2.3764	1.2009
H3	1.0983	2.2196		3.1559	2.0263	2.6096
H4	2.2196	1.0983	3.1559		2.6096	2.0263
O5	1.2009	2.3764	2.0263	2.6096		3.4456
O6	2.3764	1.2009	2.6096	2.0263	3.4456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.083	C1	C2	O6	121.374
C2	C1	H3	115.083	C2	C1	O5	121.374
H3	C1	O5	123.542	H4	C2	O6	123.542

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: CCSD=FULL/Def2TZVPP

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=FULL/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)