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	hartrees
Energy at 0K	-227.726869
Energy at 298.15K
HF Energy	-227.726869
Nuclear repulsion energy	101.760060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2983	2854	0.00
2	A_g	1840	1760	0.00
3	A_g	1389	1329	0.00
4	A_g	1081	1034	0.00
5	A_g	558	534	0.00
6	A_u	813	778	1.17
7	A_u	143	137	29.59
8	B_g	1071	1025	0.00
9	B_u	2977	2849	153.81
10	B_u	1834	1755	167.55
11	B_u	1346	1288	9.04
12	B_u	329	315	50.46

Atom	x (Å)	y (Å)
C1	-0.328	0.687
C2	0.328	-0.687
H3	-1.438	0.672
H4	1.438	-0.672
O5	0.328	1.700
O6	-0.328	-1.700

	C1	C2	H3	H4	O5	O6
C1		1.5223	1.1094	2.2281	1.2077	2.3867
C2	1.5223		2.2281	1.1094	2.3867	1.2077
H3	1.1094	2.2281		3.1737	2.0439	2.6182
H4	2.2281	1.1094	3.1737		2.6182	2.0439
O5	1.2077	2.3867	2.0439	2.6182		3.4629
O6	2.3867	1.2077	2.6182	2.0439	3.4629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.787	C1	C2	O6	121.478
C2	C1	H3	114.787	C2	C1	O5	121.478
H3	C1	O5	123.735	H4	C2	O6	123.735

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B3PW91/6-31G*

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	0.178
2	C	0.178
3	H	0.169
4	H	0.169
5	O	-0.347
6	O	-0.347

	x	y	z
x	4.020	0.556	0.000
y	0.556	4.981	0.000
z	0.000	0.000	1.855

<r²>	74.786
(<r²>)^1/2	8.648

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)