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	hartrees
Energy at 0K	-226.483037
Energy at 298.15K
HF Energy	-226.483037
Nuclear repulsion energy	101.117664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3013	2861	0.00
2	A_g	1757	1669	0.00
3	A_g	1397	1327	0.00
4	A_g	1035	983	0.00
5	A_g	556	528	0.00
6	A_u	875	831	5.71
7	A_u	204	194	26.14
8	B_g	1126	1069	0.00
9	B_u	3013	2861	137.36
10	B_u	1749	1661	90.35
11	B_u	1358	1289	2.39
12	B_u	315	300	49.21

Atom	x (Å)	y (Å)
C1	-0.328	0.682
C2	0.328	-0.682
H3	-1.428	0.628
H4	1.428	-0.628
O5	0.328	1.717
O6	-0.328	-1.717

	C1	C2	H3	H4	O5	O6
C1		1.5128	1.1009	2.1903	1.2257	2.3982
C2	1.5128		2.1903	1.1009	2.3982	1.2257
H3	1.1009	2.1903		3.1193	2.0660	2.5897
H4	2.1903	1.1009	3.1193		2.5897	2.0660
O5	1.2257	2.3982	2.0660	2.5897		3.4955
O6	2.3982	1.2257	2.5897	2.0660	3.4955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.918	C1	C2	O6	121.921
C2	C1	H3	112.918	C2	C1	O5	121.921
H3	C1	O5	125.161	H4	C2	O6	125.161

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: mPW1PW91/3-21G*

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	0.177
2	C	0.177
3	H	0.223
4	H	0.223
5	O	-0.400
6	O	-0.400

	x	y	z
x	3.568	0.614	0.000
y	0.614	4.539	0.000
z	0.000	0.000	1.404

<r²>	75.674
(<r²>)^1/2	8.699

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)