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	hartrees
Energy at 0K	-226.278853
Energy at 298.15K
HF Energy	-226.129388
Nuclear repulsion energy	100.481110

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	3008	3008	0.00	208.76	0.28	0.44
2	A_g	1680	1680	0.00	22.87	0.59	0.75
3	A_g	1398	1398	0.00	17.12	0.56	0.72
4	A_g	1022	1022	0.00	9.12	0.68	0.81
5	A_g	546	546	0.00	5.53	0.35	0.52
6	A_u	877	877	3.88	0.00	0.00	0.00
7	A_u	206	206	23.97	0.00	0.00	0.00
8	B_g	1115	1115	0.00	9.46	0.75	0.86
9	B_u	3007	3007	149.70	0.00	0.29	0.45
10	B_u	1662	1662	68.33	0.00	0.00	0.00
11	B_u	1365	1365	2.75	0.00	0.00	0.00
12	B_u	314	314	46.78	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.329	0.683
C2	0.329	-0.683
H3	-1.428	0.629
H4	1.428	-0.629
O5	0.329	1.730
O6	-0.329	-1.730

	C1	C2	H3	H4	O5	O6
C1		1.5169	1.0999	2.1930	1.2367	2.4132
C2	1.5169		2.1930	1.0999	2.4132	1.2367
H3	1.0999	2.1930		3.1204	2.0736	2.6021
H4	2.1930	1.0999	3.1204		2.6021	2.0736
O5	1.2367	2.4132	2.0736	2.6021		3.5220
O6	2.4132	1.2367	2.6021	2.0736	3.5220

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.902	C1	C2	O6	122.089
C2	C1	H3	112.902	C2	C1	O5	122.089
H3	C1	O5	125.009	H4	C2	O6	125.009

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B2PLYP/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	0.189
2	C	0.189
3	H	0.196
4	H	0.196
5	O	-0.385
6	O	-0.385

	x	y	z
x	3.576	0.611	0.000
y	0.611	4.502	0.000
z	0.000	0.000	1.379

<r²>	76.558
(<r²>)^1/2	8.750

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)