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	hartrees
Energy at 0K	-227.346805
Energy at 298.15K
HF Energy	-226.677859
Nuclear repulsion energy	103.056952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3112	2869	0.00
2	A_g	1941	1789	0.00
3	A_g	1447	1334	0.00
4	A_g	1148	1058	0.00
5	A_g	588	542	0.00
6	A_u	868	800	1.02
7	A_u	135	124	40.80
8	B_g	1147	1057	0.00
9	B_u	3111	2867	87.18
10	B_u	1912	1762	237.02
11	B_u	1405	1296	13.20
12	B_u	355	327	59.06

Atom	x (Å)	y (Å)
C1	-0.326	0.684
C2	0.326	-0.684
H3	-1.420	0.679
H4	1.420	-0.679
O5	0.326	1.677
O6	-0.326	-1.677

	C1	C2	H3	H4	O5	O6
C1		1.5152	1.0943	2.2149	1.1883	2.3612
C2	1.5152		2.2149	1.0943	2.3612	1.1883
H3	1.0943	2.2149		3.1481	2.0117	2.5976
H4	2.2149	1.0943	3.1481		2.5976	2.0117
O5	1.1883	2.3612	2.0117	2.5976		3.4174
O6	2.3612	1.1883	2.5976	2.0117	3.4174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.206	C1	C2	O6	121.240
C2	C1	H3	115.206	C2	C1	O5	121.240
H3	C1	O5	123.554	H4	C2	O6	123.554

All results from a given calculation for C₂H₂O₂ (Ethanedial)

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

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)