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	hartrees
Energy at 0K	-226.682699
Energy at 298.15K
HF Energy	-226.682699
Nuclear repulsion energy	103.502357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3157	3157	0.00
2	A_g	2022	2022	0.00
3	A_g	1497	1497	0.00
4	A_g	1175	1175	0.00
5	A_g	604	604	0.00
6	A_u	908	908	0.62
7	A_u	141	141	46.68
8	B_g	1206	1206	0.00
9	B_u	3157	3157	94.96
10	B_u	1986	1986	334.41
11	B_u	1456	1456	20.06
12	B_u	374	374	67.08

Atom	x (Å)	y (Å)
C1	-0.325	0.687
C2	0.325	-0.687
H3	-1.416	0.686
H4	1.416	-0.686
O5	0.325	1.670
O6	-0.325	-1.670

	C1	C2	H3	H4	O5	O6
C1		1.5205	1.0914	2.2174	1.1780	2.3574
C2	1.5205		2.2174	1.0914	2.3574	1.1780
H3	1.0914	2.2174		3.1470	1.9999	2.5964
H4	2.2174	1.0914	3.1470		2.5964	1.9999
O5	1.1780	2.3574	1.9999	2.5964		3.4026
O6	2.3574	1.1780	2.5964	1.9999	3.4026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.215	C1	C2	O6	121.238
C2	C1	H3	115.215	C2	C1	O5	121.238
H3	C1	O5	123.547	H4	C2	O6	123.547

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: ROHF/aug-cc-pVTZ

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	-0.002
2	C	-0.002
3	H	0.590
4	H	0.590
5	O	-0.588
6	O	-0.588

<r²>	73.532
(<r²>)^1/2	8.575

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: ROHF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)