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	hartrees
Energy at 0K	-227.821356
Energy at 298.15K
HF Energy	-227.821356
Nuclear repulsion energy	101.617274

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	2961	2845	0.00	228.99	0.28	0.44
2	A_g	1822	1750	0.00	44.51	0.52	0.68
3	A_g	1384	1330	0.00	12.86	0.54	0.70
4	A_g	1069	1027	0.00	10.65	0.73	0.84
5	A_g	555	533	0.00	4.40	0.36	0.53
6	A_u	818	786	0.64	0.00	0.00	0.00
7	A_u	146	140	29.01	0.00	0.00	0.00
8	B_g	1069	1027	0.00	9.32	0.75	0.86
9	B_u	2955	2839	146.94	0.00	0.00	0.00
10	B_u	1818	1746	163.52	0.00	0.00	0.00
11	B_u	1341	1288	9.27	0.00	0.00	0.00
12	B_u	332	319	50.24	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.329	0.688
C2	0.329	-0.688
H3	-1.438	0.670
H4	1.438	-0.670
O5	0.329	1.703
O6	-0.329	-1.703

	C1	C2	H3	H4	O5	O6
C1		1.5249	1.1093	2.2285	1.2096	2.3904
C2	1.5249		2.2285	1.1093	2.3904	1.2096
H3	1.1093	2.2285		3.1730	2.0471	2.6188
H4	2.2285	1.1093	3.1730		2.6188	2.0471
O5	1.2096	2.3904	2.0471	2.6188		3.4683
O6	2.3904	1.2096	2.6188	2.0471	3.4683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.639	C1	C2	O6	121.458
C2	C1	H3	114.639	C2	C1	O5	121.458
H3	C1	O5	123.902	H4	C2	O6	123.902

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B3LYPultrafine/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	0.246
2	C	0.246
3	H	0.106
4	H	0.106
5	O	-0.352
6	O	-0.352

	x	y	z
x	4.051	0.549	0.000
y	0.549	5.003	0.000
z	0.000	0.000	1.871

<r²>	75.006
(<r²>)^1/2	8.661

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)