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	hartrees
Energy at 0K	-227.880061
Energy at 298.15K
HF Energy	-227.880061
Nuclear repulsion energy	101.069098

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	2837	2837	0.00	304.13	0.25	0.40
2	A_g	1706	1706	0.00	57.64	0.54	0.70
3	A_g	1342	1342	0.00	13.16	0.40	0.57
4	A_g	1010	1010	0.00	13.01	0.73	0.85
5	A_g	525	525	0.00	5.00	0.30	0.47
6	A_u	782	782	1.46	0.00	0.00	0.00
7	A_u	117	117	28.75	0.00	0.00	0.00
8	B_g	1036	1036	0.00	7.28	0.75	0.86
9	B_u	2831	2831	169.27	0.00	0.00	0.00
10	B_u	1713	1713	174.69	0.00	0.00	0.00
11	B_u	1300	1300	5.21	0.00	0.00	0.00
12	B_u	329	329	46.34	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.329	0.694
C2	0.329	-0.694
H3	-1.444	0.680
H4	1.444	-0.680
O5	0.329	1.714
O6	-0.329	-1.714

	C1	C2	H3	H4	O5	O6
C1		1.5363	1.1144	2.2429	1.2141	2.4080
C2	1.5363		2.2429	1.1144	2.4080	1.2141
H3	1.1144	2.2429		3.1914	2.0524	2.6406
H4	2.2429	1.1144	3.1914		2.6406	2.0524
O5	1.2141	2.4080	2.0524	2.6406		3.4907
O6	2.4080	1.2141	2.6406	2.0524	3.4907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.654	C1	C2	O6	121.775
C2	C1	H3	114.654	C2	C1	O5	121.775
H3	C1	O5	123.571	H4	C2	O6	123.571

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: BLYP/Def2TZVPP

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	0.106
2	C	0.106
3	H	0.087
4	H	0.087
5	O	-0.193
6	O	-0.193

	x	y	z
x	4.928	0.517	0.000
y	0.517	5.977	0.000
z	0.000	0.000	2.716

<r²>	76.273
(<r²>)^1/2	8.733

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: BLYP/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)