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	hartrees
Energy at 0K	-227.582752
Energy at 298.15K
HF Energy	-226.674741
Nuclear repulsion energy	101.931049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	2992	2992
2	A_g	1789	1789
3	A_g	1384	1384
4	A_g	1100	1100
5	A_g	566	566
6	A_u	818	818
7	A_u	121	121
8	B_g	1069	1069
9	B_u	2989	2989
10	B_u	1767	1767
11	B_u	1344	1344
12	B_u	340	340

Atom	x (Å)	y (Å)
C1	-0.329	0.684
C2	0.329	-0.684
H3	-1.432	0.676
H4	1.432	-0.676
O5	0.329	1.696
O6	-0.329	-1.696

	C1	C2	H3	H4	O5	O6
C1		1.5189	1.1033	2.2256	1.2071	2.3809
C2	1.5189		2.2256	1.1033	2.3809	1.2071
H3	1.1033	2.2256		3.1677	2.0354	2.6166
H4	2.2256	1.1033	3.1677		2.6166	2.0354
O5	1.2071	2.3809	2.0354	2.6166		3.4561
O6	2.3809	1.2071	2.6166	2.0354	3.4561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.243	C1	C2	O6	121.295
C2	C1	H3	115.243	C2	C1	O5	121.295
H3	C1	O5	123.462	H4	C2	O6	123.462

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

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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All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)