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	hartrees
Energy at 0K	-227.519377
Energy at 298.15K	-227.514244
HF Energy	-226.592099
Nuclear repulsion energy	103.334809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3200	3200	0.00
2	A_g	2051	2051	0.00
3	A_g	1498	1498	0.00
4	A_g	1179	1179	0.00
5	A_g	608	608	0.00
6	A_u	902	902	0.03
7	A_u	157	157	44.43
8	B_g	1193	1193	0.00
9	B_u	3198	3198	118.61
10	B_u	2013	2013	318.11
11	B_u	1454	1454	23.30
12	B_u	368	368	67.65

Atom	x (Å)	y (Å)
C1	0.000	0.761
C2	0.000	-0.761
H3	0.991	1.225
H4	-0.991	-1.225
O5	-1.009	1.373
O6	1.009	-1.373

	C1	C2	H3	H4	O5	O6
C1		1.5213	1.0947	2.2193	1.1803	2.3603
C2	1.5213		2.2193	1.0947	2.3603	1.1803
H3	1.0947	2.2193		3.1517	2.0058	2.5981
H4	2.2193	1.0947	3.1517		2.5981	2.0058
O5	1.1803	2.3603	2.0058	2.5981		3.4079
O6	2.3603	1.1803	2.5981	2.0058	3.4079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.092	C1	C2	O6	121.263
C2	C1	H3	115.092	C2	C1	O5	121.263
H3	C1	O5	123.645	H4	C2	O6	123.645

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: CBS-Q

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: CBS-Q

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)