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	hartrees
Energy at 0K	-226.648639
Energy at 298.15K
HF Energy	-226.648639
Nuclear repulsion energy	103.467575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3191	2730	0.00
2	A_g	2041	1746	0.00
3	A_g	1506	1288	0.00
4	A_g	1177	1007	0.00
5	A_g	609	521	0.00
6	A_u	904	774	0.03
7	A_u	151	129	44.04
8	B_g	1192	1020	0.00
9	B_u	3189	2728	132.67
10	B_u	2003	1713	324.18
11	B_u	1461	1250	22.06
12	B_u	370	317	67.92

Atom	x (Å)	y (Å)
C1	-0.324	0.687
C2	0.324	-0.687
H3	-1.416	0.686
H4	1.416	-0.686
O5	0.324	1.672
O6	-0.324	-1.672

	C1	C2	H3	H4	O5	O6
C1		1.5198	1.0923	2.2167	1.1783	2.3588
C2	1.5198		2.2167	1.0923	2.3588	1.1783
H3	1.0923	2.2167		3.1471	2.0002	2.5979
H4	2.2167	1.0923	3.1471		2.5979	2.0002
O5	1.1783	2.3588	2.0002	2.5979		3.4052
O6	2.3588	1.1783	2.5979	2.0002	3.4052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.149	C1	C2	O6	121.397
C2	C1	H3	115.149	C2	C1	O5	121.397
H3	C1	O5	123.454	H4	C2	O6	123.454

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: ROHF/6-311G*

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	0.128
2	C	0.128
3	H	0.212
4	H	0.212
5	O	-0.340
6	O	-0.340

<r²>	73.519
(<r²>)^1/2	8.574

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: ROHF/6-311G*

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)