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	hartrees
Energy at 0K	-226.659166
Energy at 298.15K
HF Energy	-226.659166
Nuclear repulsion energy	101.835915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2851	2819	0.00
2	A_g	1773	1753	0.00
3	A_g	1300	1286	0.00
4	A_g	1066	1054	0.00
5	A_g	551	545	0.00
6	A_u	772	763	3.03
7	A_u	105	104	30.93
8	B_g	1038	1026	0.00
9	B_u	2847	2814	126.95
10	B_u	1784	1764	169.10
11	B_u	1254	1239	1.79
12	B_u	315	311	49.13

Atom	x (Å)	y (Å)
C1	-0.329	0.679
C2	0.329	-0.679
H3	-1.456	0.660
H4	1.456	-0.660
O5	0.329	1.695
O6	-0.329	-1.695

	C1	C2	H3	H4	O5	O6
C1		1.5084	1.1273	2.2309	1.2096	2.3734
C2	1.5084		2.2309	1.1273	2.3734	1.2096
H3	1.1273	2.2309		3.1970	2.0622	2.6108
H4	2.2309	1.1273	3.1970		2.6108	2.0622
O5	1.2096	2.3734	2.0622	2.6108		3.4521
O6	2.3734	1.2096	2.6108	2.0622	3.4521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.886	C1	C2	O6	121.278
C2	C1	H3	114.886	C2	C1	O5	121.278
H3	C1	O5	123.836	H4	C2	O6	123.836

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: LSDA/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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Number	Element	Mulliken
1	C	0.496
2	C	0.496
3	H	-0.182
4	H	-0.182
5	O	-0.314
6	O	-0.314

	x	y	z
x	5.345	0.562	0.000
y	0.562	6.296	0.000
z	0.000	0.000	3.102

<r²>	74.958
(<r²>)^1/2	8.658

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)