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	hartrees
Energy at 0K	-44.345136
Energy at 298.15K
HF Energy	-44.345136
Nuclear repulsion energy	53.058745

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	2997	2920	0.00	252.32	0.27	0.43
2	A_g	1673	1630	0.00	68.46	0.43	0.60
3	A_g	1368	1333	0.00	17.99	0.49	0.66
4	A_g	1062	1035	0.00	13.86	0.74	0.85
5	A_g	551	537	0.00	5.79	0.38	0.55
6	A_u	829	808	7.10	0.00	0.00	0.00
7	A_u	149	146	38.43	0.00	0.00	0.00
8	B_g	1046	1019	0.00	9.13	0.75	0.86
9	B_u	2998	2921	120.59	0.00	0.00	0.00
10	B_u	1647	1605	139.94	0.00	0.00	0.00
11	B_u	1337	1302	6.22	0.00	0.00	0.00
12	B_u	334	326	55.69	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.337	0.687
C2	0.337	-0.687
H3	-1.442	0.679
H4	1.442	-0.679
O5	0.337	1.739
O6	-0.337	-1.739

	C1	C2	H3	H4	O5	O6
C1		1.5313	1.1047	2.2432	1.2488	2.4259
C2	1.5313		2.2432	1.1047	2.4259	1.2488
H3	1.1047	2.2432		3.1874	2.0706	2.6580
H4	2.2432	1.1047	3.1874		2.6580	2.0706
O5	1.2488	2.4259	2.0706	2.6580		3.5419
O6	2.4259	1.2488	2.6580	2.0706	3.5419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.695	C1	C2	O6	121.189
C2	C1	H3	115.695	C2	C1	O5	121.189
H3	C1	O5	123.116	H4	C2	O6	123.116

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B3LYP/CEP-121G

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	-0.022
2	C	-0.022
3	H	0.132
4	H	0.132
5	O	-0.110
6	O	-0.110

	x	y	z
x	4.241	0.886	0.000
y	0.886	5.568	0.000
z	0.000	0.000	2.069

<r²>	63.047
(<r²>)^1/2	7.940

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)