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	hartrees
Energy at 0K	-227.544938
Energy at 298.15K
HF Energy	-226.676358
Nuclear repulsion energy	102.397462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3030	3030	0.00
2	A_g	1853	1853	0.00
3	A_g	1406	1406	0.00
4	A_g	1118	1118	0.00
5	A_g	572	572	0.00
6	A_u	835	835	1.65
7	A_u	132	132	36.37
8	B_g	1095	1095	0.00
9	B_u	3027	3027	91.24
10	B_u	1827	1827	177.61
11	B_u	1365	1365	9.70
12	B_u	344	344	53.35

Atom	x (Å)	y (Å)
C1	-0.327	0.684
C2	0.327	-0.684
H3	-1.428	0.678
H4	1.428	-0.678
O5	0.327	1.689
O6	-0.327	-1.689

	C1	C2	H3	H4	O5	O6
C1		1.5168	1.1004	2.2216	1.1992	2.3727
C2	1.5168		2.2216	1.1004	2.3727	1.1992
H3	1.1004	2.2216		3.1609	2.0257	2.6096
H4	2.2216	1.1004	3.1609		2.6096	2.0257
O5	1.1992	2.3727	2.0257	2.6096		3.4402
O6	2.3727	1.1992	2.6096	2.0257	3.4402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.246	C1	C2	O6	121.314
C2	C1	H3	115.246	C2	C1	O5	121.314
H3	C1	O5	123.440	H4	C2	O6	123.440

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: CCSD=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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All results from a given calculation for C2H2O2 (Ethanedial)

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

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)