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	hartrees
Energy at 0K	-226.908788
Energy at 298.15K
HF Energy	-226.466433
Nuclear repulsion energy	99.487848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3065	3065
2	A_g	1593	1593
3	A_g	1377	1377
4	A_g	1097	1097
5	A_g	564	564
6	A_u	820	820
7	A_u	160	160
8	B_g	1044	1044
9	B_u	3064	3064
10	B_u	1561	1561
11	B_u	1372	1372
12	B_u	339	339

Atom	x (Å)	y (Å)
C1	-0.338	0.675
C2	0.338	-0.675
H3	-1.440	0.670
H4	1.440	-0.670
O5	0.338	1.740
O6	-0.338	-1.740

	C1	C2	H3	H4	O5	O6
C1		1.5102	1.1017	2.2301	1.2623	2.4155
C2	1.5102		2.2301	1.1017	2.4155	1.2623
H3	1.1017	2.2301		3.1771	2.0757	2.6507
H4	2.2301	1.1017	3.1771		2.6507	2.0757
O5	1.2623	2.4155	2.0757	2.6507		3.5462
O6	2.4155	1.2623	2.6507	2.0757	3.5462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	116.388	C1	C2	O6	120.944
C2	C1	H3	116.388	C2	C1	O5	120.944
H3	C1	O5	122.668	H4	C2	O6	122.668

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: ROMP2/6-31G

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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Number	Element	Mulliken
1	C	0.251
2	C	0.251
3	H	0.230
4	H	0.230
5	O	-0.481
6	O	-0.481

<r²>	78.205
(<r²>)^1/2	8.843

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: ROMP2/6-31G

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)