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	hartrees
Energy at 0K	-226.595606
Energy at 298.15K
HF Energy	-226.595606
Nuclear repulsion energy	103.252245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3200	2734	0.00
2	A_g	2053	1755	0.00
3	A_g	1499	1281	0.00
4	A_g	1186	1013	0.00
5	A_g	612	523	0.00
6	A_u	909	777	0.26
7	A_u	155	132	46.21
8	B_g	1197	1023	0.00
9	B_u	3197	2732	105.06
10	B_u	2014	1722	284.30
11	B_u	1458	1246	22.14
12	B_u	371	317	69.53

Atom	x (Å)	y (Å)
C1	-0.327	0.684
C2	0.327	-0.684
H3	-1.419	0.681
H4	1.419	-0.681
O5	0.327	1.673
O6	-0.327	-1.673

	C1	C2	H3	H4	O5	O6
C1		1.5171	1.0919	2.2162	1.1848	2.3571
C2	1.5171		2.2162	1.0919	2.3571	1.1848
H3	1.0919	2.2162		3.1474	2.0077	2.5944
H4	2.2162	1.0919	3.1474		2.5944	2.0077
O5	1.1848	2.3571	2.0077	2.5944		3.4085
O6	2.3571	1.1848	2.5944	2.0077	3.4085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.338	C1	C2	O6	120.980
C2	C1	H3	115.338	C2	C1	O5	120.980
H3	C1	O5	123.682	H4	C2	O6	123.682

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: ROHF/6-31G**

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	0.287
2	C	0.287
3	H	0.149
4	H	0.149
5	O	-0.435
6	O	-0.435

<r²>	73.501
(<r²>)^1/2	8.573

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: ROHF/6-31G**

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)