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	hartrees
Energy at 0K	-227.571721
Energy at 298.15K
HF Energy	-227.571721
Nuclear repulsion energy	100.893504

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	2861	2822	0.00	257.55	0.28	0.44
2	A_g	1753	1729	0.00	44.69	0.52	0.69
3	A_g	1337	1319	0.00	14.33	0.55	0.71
4	A_g	1033	1019	0.00	11.22	0.74	0.85
5	A_g	535	528	0.00	4.82	0.38	0.55
6	A_u	777	767	1.29	0.00	0.00	0.00
7	A_u	132	130	23.75	0.00	0.00	0.00
8	B_g	1026	1012	0.00	9.92	0.75	0.86
9	B_u	2853	2814	178.13	0.00	0.00	0.00
10	B_u	1758	1734	138.43	0.00	0.00	0.00
11	B_u	1291	1273	5.53	0.00	0.00	0.00
12	B_u	313	309	43.97	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.330	0.690
C2	0.330	-0.690
H3	-1.451	0.666
H4	1.451	-0.666
O5	0.330	1.715
O6	-0.330	-1.715

	C1	C2	H3	H4	O5	O6
C1		1.5301	1.1206	2.2382	1.2197	2.4055
C2	1.5301		2.2382	1.1206	2.4055	1.2197
H3	1.1206	2.2382		3.1921	2.0674	2.6314
H4	2.2382	1.1206	3.1921		2.6314	2.0674
O5	1.2197	2.4055	2.0674	2.6314		3.4939
O6	2.4055	1.2197	2.6314	2.0674	3.4939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.323	C1	C2	O6	121.630
C2	C1	H3	114.323	C2	C1	O5	121.630
H3	C1	O5	124.047	H4	C2	O6	124.047

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: PBEPBEultrafine/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	0.212
2	C	0.212
3	H	0.110
4	H	0.110
5	O	-0.322
6	O	-0.322

	x	y	z
x	4.251	0.488	0.000
y	0.488	5.224	0.000
z	0.000	0.000	1.904

<r²>	75.758
(<r²>)^1/2	8.704

All results from a given calculation for C2H2O2 (Ethanedial)

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

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)