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	hartrees
Energy at 0K	-227.787104
Energy at 298.15K
HF Energy	-227.787104
Nuclear repulsion energy	102.057026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2950	2840	0.00
2	A_g	1831	1763	0.00
3	A_g	1386	1334	0.00
4	A_g	1070	1030	0.00
5	A_g	557	536	0.00
6	A_u	811	780	1.01
7	A_u	138	133	30.00
8	B_g	1072	1032	0.00
9	B_u	2944	2834	177.87
10	B_u	1827	1759	198.50
11	B_u	1338	1288	7.67
12	B_u	329	317	50.98

Atom	x (Å)	y (Å)
C1	-0.326	0.689
C2	0.326	-0.689
H3	-1.435	0.676
H4	1.435	-0.676
O5	0.326	1.697
O6	-0.326	-1.697

	C1	C2	H3	H4	O5	O6
C1		1.5235	1.1094	2.2279	1.2005	2.3851
C2	1.5235		2.2279	1.1094	2.3851	1.2005
H3	1.1094	2.2279		3.1730	2.0356	2.6190
H4	2.2279	1.1094	3.1730		2.6190	2.0356
O5	1.2005	2.3851	2.0356	2.6190		3.4552
O6	2.3851	1.2005	2.6190	2.0356	3.4552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.681	C1	C2	O6	121.780
C2	C1	H3	114.681	C2	C1	O5	121.780
H3	C1	O5	123.540	H4	C2	O6	123.540

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B3PW91/6-311G*

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	0.054
2	C	0.054
3	H	0.196
4	H	0.196
5	O	-0.250
6	O	-0.250

	x	y	z
x	4.255	0.553	0.000
y	0.553	5.066	0.000
z	0.000	0.000	2.011

<r²>	74.766
(<r²>)^1/2	8.647

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)