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	hartrees
Energy at 0K	-227.508724
Energy at 298.15K
HF Energy	-226.677243
Nuclear repulsion energy	102.487345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3040	2882	0.00
2	A_g	1854	1758	0.00
3	A_g	1423	1349	0.00
4	A_g	1124	1066	0.00
5	A_g	577	547	0.00
6	A_u	858	813	1.16
7	A_u	141	134	32.11
8	B_g	1116	1058	0.00
9	B_u	3037	2879	103.90
10	B_u	1827	1732	156.35
11	B_u	1381	1310	7.84
12	B_u	342	324	52.32

Atom	x (Å)	y (Å)
C1	-0.326	0.682
C2	0.326	-0.682
H3	-1.421	0.670
H4	1.421	-0.670
O5	0.326	1.689
O6	-0.326	-1.689

	C1	C2	H3	H4	O5	O6
C1		1.5113	1.0947	2.2090	1.2003	2.3705
C2	1.5113		2.2090	1.0947	2.3705	1.2003
H3	1.0947	2.2090		3.1419	2.0229	2.6004
H4	2.2090	1.0947	3.1419		2.6004	2.0229
O5	1.2003	2.3705	2.0229	2.6004		3.4403
O6	2.3705	1.2003	2.6004	2.0229	3.4403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.972	C1	C2	O6	121.472
C2	C1	H3	114.972	C2	C1	O5	121.472
H3	C1	O5	123.556	H4	C2	O6	123.556

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: CCSD=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)