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	hartrees
Energy at 0K	-226.592177
Energy at 298.15K
HF Energy	-226.592177
Nuclear repulsion energy	103.257371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3230	2902	0.00	183.20	0.29	0.45
2	A_g	2055	1846	0.00	58.59	0.48	0.65
3	A_g	1506	1353	0.00	9.59	0.50	0.66
4	A_g	1188	1067	0.00	9.40	0.69	0.81
5	A_g	612	550	0.00	4.01	0.34	0.51
6	A_u	909	817	0.16	0.00	0.00	0.00
7	A_u	156	140	46.17	0.00	0.00	0.00
8	B_g	1197	1076	0.00	9.20	0.75	0.86
9	B_u	3228	2900	108.96	0.00	0.00	0.00
10	B_u	2015	1810	286.59	0.00	0.00	0.00
11	B_u	1465	1317	23.15	0.00	0.00	0.00
12	B_u	372	334	69.40	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.327	0.685
C2	0.327	-0.685
H3	-1.417	0.682
H4	1.417	-0.682
O5	0.327	1.673
O6	-0.327	-1.673

	C1	C2	H3	H4	O5	O6
C1		1.5172	1.0905	2.2157	1.1848	2.3577
C2	1.5172		2.2157	1.0905	2.3577	1.1848
H3	1.0905	2.2157		3.1457	2.0056	2.5955
H4	2.2157	1.0905	3.1457		2.5955	2.0056
O5	1.1848	2.3577	2.0056	2.5955		3.4092
O6	2.3577	1.1848	2.5955	2.0056	3.4092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.381	C1	C2	O6	121.026
C2	C1	H3	115.381	C2	C1	O5	121.026
H3	C1	O5	123.594	H4	C2	O6	123.594

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: HF/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	0.231
2	C	0.231
3	H	0.196
4	H	0.196
5	O	-0.428
6	O	-0.428

	x	y	z
x	3.685	0.712	0.000
y	0.712	4.626	0.000
z	0.000	0.000	1.788

<r²>	73.525
(<r²>)^1/2	8.575

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)