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	hartrees
Energy at 0K	-227.767877
Energy at 298.15K
HF Energy	-227.767877
Nuclear repulsion energy	101.939519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3011	2865	0.00
2	A_g	1848	1759	0.00
3	A_g	1386	1319	0.00
4	A_g	1090	1037	0.00
5	A_g	563	536	0.00
6	A_u	816	776	2.96
7	A_u	132	125	37.75
8	B_g	1081	1029	0.00
9	B_u	3007	2863	112.70
10	B_u	1840	1751	208.76
11	B_u	1342	1277	8.49
12	B_u	336	320	54.16

Atom	x (Å)	y (Å)
C1	0.000	0.760
C2	0.000	-0.760
H3	1.000	1.234
H4	-1.000	-1.234
O5	-1.031	1.385
O6	1.031	-1.385

	C1	C2	H3	H4	O5	O6
C1		1.5204	1.1061	2.2304	1.2061	2.3806
C2	1.5204		2.2304	1.1061	2.3806	1.2061
H3	1.1061	2.2304		3.1756	2.0367	2.6193
H4	2.2304	1.1061	3.1756		2.6193	2.0367
O5	1.2061	2.3806	2.0367	2.6193		3.4543
O6	2.3806	1.2061	2.6193	2.0367	3.4543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.342	C1	C2	O6	121.227
C2	C1	H3	115.342	C2	C1	O5	121.227
H3	C1	O5	123.431	H4	C2	O6	123.431

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: mPW1PW91/6-31+G**

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	0.147
2	C	0.147
3	H	0.171
4	H	0.171
5	O	-0.318
6	O	-0.318

	x	y	z
x	5.369	-0.949	0.000
y	-0.949	4.969	0.000
z	0.000	0.000	2.443

<r²>	75.026
(<r²>)^1/2	8.662

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)