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	hartrees
Energy at 0K	-227.459941
Energy at 298.15K
HF Energy	-226.686852
Nuclear repulsion energy	102.133159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3023	3023	0.00
2	A_g	1838	1838	0.00
3	A_g	1405	1405	0.00
4	A_g	1111	1111	0.00
5	A_g	570	570	0.00
6	A_u	836	836	1.50
7	A_u	134	134	33.52
8	B_g	1089	1089	0.00
9	B_u	3020	3020	100.56
10	B_u	1812	1812	165.13
11	B_u	1361	1361	9.60
12	B_u	340	340	52.07

Atom	x (Å)	y (Å)
C1	-0.328	0.686
C2	0.328	-0.686
H3	-1.428	0.677
H4	1.428	-0.677
O5	0.328	1.694
O6	-0.328	-1.694

	C1	C2	H3	H4	O5	O6
C1		1.5204	1.1004	2.2232	1.2029	2.3796
C2	1.5204		2.2232	1.1004	2.3796	1.2029
H3	1.1004	2.2232		3.1615	2.0296	2.6137
H4	2.2232	1.1004	3.1615		2.6137	2.0296
O5	1.2029	2.3796	2.0296	2.6137		3.4506
O6	2.3796	1.2029	2.6137	2.0296	3.4506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.117	C1	C2	O6	121.366
C2	C1	H3	115.117	C2	C1	O5	121.366
H3	C1	O5	123.516	H4	C2	O6	123.516

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: CCSD/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/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)