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	hartrees
Energy at 0K	-225.306962
Energy at 298.15K
HF Energy	-225.306962
Nuclear repulsion energy	102.499067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3237	2936	0.00
2	A_g	1937	1757	0.00
3	A_g	1494	1356	0.00
4	A_g	1111	1008	0.00
5	A_g	601	545	0.00
6	A_u	948	859	4.05
7	A_u	211	191	41.74
8	B_g	1218	1105	0.00
9	B_u	3240	2938	85.66
10	B_u	1905	1728	140.85
11	B_u	1466	1330	11.74
12	B_u	356	323	65.29

Atom	x (Å)	y (Å)
C1	-0.327	0.677
C2	0.327	-0.677
H3	-1.408	0.649
H4	1.408	-0.649
O5	0.327	1.691
O6	-0.327	-1.691

	C1	C2	H3	H4	O5	O6
C1		1.5035	1.0815	2.1833	1.2061	2.3678
C2	1.5035		2.1833	1.0815	2.3678	1.2061
H3	1.0815	2.1833		3.1004	2.0234	2.5775
H4	2.1833	1.0815	3.1004		2.5775	2.0234
O5	1.2061	2.3678	2.0234	2.5775		3.4441
O6	2.3678	1.2061	2.5775	2.0234	3.4441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.275	C1	C2	O6	121.435
C2	C1	H3	114.275	C2	C1	O5	121.435
H3	C1	O5	124.290	H4	C2	O6	124.290

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: ROHF/3-21G

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	0.249
2	C	0.249
3	H	0.241
4	H	0.241
5	O	-0.490
6	O	-0.490

<r²>	74.498
(<r²>)^1/2	8.631

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: ROHF/3-21G

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)