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	hartrees
Energy at 0K	-227.818250
Energy at 298.15K
HF Energy	-227.818250
Nuclear repulsion energy	102.286293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2966	2838	0.00
2	A_g	1849	1769	0.00
3	A_g	1383	1323	0.00
4	A_g	1080	1033	0.00
5	A_g	562	538	0.00
6	A_u	822	787	0.87
7	A_u	142	136	30.64
8	B_g	1086	1039	0.00
9	B_u	2961	2833	153.97
10	B_u	1844	1764	201.71
11	B_u	1333	1276	7.53
12	B_u	329	315	52.06

Atom	x (Å)	y (Å)
C1	-0.326	0.687
C2	0.326	-0.687
H3	-1.434	0.669
H4	1.434	-0.669
O5	0.326	1.691
O6	-0.326	-1.691

	C1	C2	H3	H4	O5	O6
C1		1.5206	1.1075	2.2218	1.1981	2.3782
C2	1.5206		2.2218	1.1075	2.3782	1.1981
H3	1.1075	2.2218		3.1644	2.0353	2.6075
H4	2.2218	1.1075	3.1644		2.6075	2.0353
O5	1.1981	2.3782	2.0353	2.6075		3.4453
O6	2.3782	1.1981	2.6075	2.0353	3.4453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.518	C1	C2	O6	121.574
C2	C1	H3	114.518	C2	C1	O5	121.574
H3	C1	O5	123.909	H4	C2	O6	123.909

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: mPW1PW91/6-311G**

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	0.143
2	C	0.143
3	H	0.109
4	H	0.109
5	O	-0.252
6	O	-0.252

	x	y	z
x	4.240	0.563	0.000
y	0.563	5.044	0.000
z	0.000	0.000	2.041

<r²>	74.424
(<r²>)^1/2	8.627

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)