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	hartrees
Energy at 0K	-226.547530
Energy at 298.15K
HF Energy	-226.547530
Nuclear repulsion energy	100.797156

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	2971	2867	0.00	209.25	0.29	0.44
2	A_g	1728	1667	0.00	33.62	0.54	0.70
3	A_g	1395	1346	0.00	16.17	0.59	0.74
4	A_g	1016	980	0.00	9.86	0.73	0.84
5	A_g	547	528	0.00	4.82	0.35	0.52
6	A_u	871	841	3.89	0.00	0.00	0.00
7	A_u	205	198	23.65	0.00	0.00	0.00
8	B_g	1117	1077	0.00	9.43	0.75	0.86
9	B_u	2970	2866	155.36	0.00	0.00	0.00
10	B_u	1721	1660	87.98	0.00	0.00	0.00
11	B_u	1355	1307	2.64	0.00	0.00	0.00
12	B_u	316	305	47.10	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.327	0.685
C2	0.327	-0.685
H3	-1.429	0.628
H4	1.429	-0.628
O5	0.327	1.724
O6	-0.327	-1.724

	C1	C2	H3	H4	O5	O6
C1		1.5184	1.1031	2.1929	1.2286	2.4093
C2	1.5184		2.1929	1.1031	2.4093	1.2286
H3	1.1031	2.1929		3.1218	2.0709	2.5973
H4	2.1929	1.1031	3.1218		2.5973	2.0709
O5	1.2286	2.4093	2.0709	2.5973		3.5105
O6	2.4093	1.2286	2.5973	2.0709	3.5105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.581	C1	C2	O6	122.231
C2	C1	H3	112.581	C2	C1	O5	122.231
H3	C1	O5	125.189	H4	C2	O6	125.189

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B3LYPultrafine/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	0.192
2	C	0.192
3	H	0.194
4	H	0.194
5	O	-0.386
6	O	-0.386

	x	y	z
x	3.621	0.591	0.000
y	0.591	4.584	0.000
z	0.000	0.000	1.399

<r²>	76.141
(<r²>)^1/2	8.726

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)