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	hartrees
Energy at 0K	-226.628044
Energy at 298.15K
HF Energy	-226.628044
Nuclear repulsion energy	103.141140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3180	3180	0.00
2	A_g	2014	2014	0.00
3	A_g	1478	1478	0.00
4	A_g	1183	1183	0.00
5	A_g	605	605	0.00
6	A_u	902	902	0.71
7	A_u	142	142	47.32
8	B_g	1195	1195	0.00
9	B_u	3179	3179	90.78
10	B_u	1975	1975	329.00
11	B_u	1435	1435	18.74
12	B_u	373	373	68.61

Atom	x (Å)	y (Å)
C1	-0.327	0.686
C2	0.327	-0.686
H3	-1.424	0.686
H4	1.424	-0.686
O5	0.327	1.674
O6	-0.327	-1.674

	C1	C2	H3	H4	O5	O6
C1		1.5201	1.0979	2.2245	1.1843	2.3607
C2	1.5201		2.2245	1.0979	2.3607	1.1843
H3	1.0979	2.2245		3.1618	2.0109	2.6028
H4	2.2245	1.0979	3.1618		2.6028	2.0109
O5	1.1843	2.3607	2.0109	2.6028		3.4118
O6	2.3607	1.1843	2.6028	2.0109	3.4118

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.406	C1	C2	O6	121.089
C2	C1	H3	115.406	C2	C1	O5	121.089
H3	C1	O5	123.505	H4	C2	O6	123.505

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: ROHF/aug-cc-pVDZ

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	0.636
2	C	0.636
3	H	-0.055
4	H	-0.055
5	O	-0.581
6	O	-0.581

<r²>	73.913
(<r²>)^1/2	8.597

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: ROHF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)