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	hartrees
Energy at 0K	-224.539639
Energy at 298.15K
HF Energy	-224.539639
Nuclear repulsion energy	98.764420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3248	2865	0.00	92.09	0.34	0.51
2	A_g	1850	1632	0.00	26.72	0.23	0.37
3	A_g	1457	1285	0.00	17.32	0.75	0.86
4	A_g	1062	936	0.00	8.41	0.69	0.82
5	A_g	557	491	0.00	3.15	0.45	0.62
6	A_u	785	692	6.52	0.00	0.00	0.00
7	A_u	144	127	9.51	0.00	0.00	0.00
8	B_g	1022	902	0.00	2.75	0.75	0.86
9	B_u	3250	2867	46.40	0.00	0.00	0.00
10	B_u	1833	1617	12.00	0.00	0.00	0.00
11	B_u	1409	1243	30.06	0.00	0.00	0.00
12	B_u	323	285	19.12	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.330	0.706
C2	0.330	-0.706
H3	-1.453	0.675
H4	1.453	-0.675
O5	0.330	1.764
O6	-0.330	-1.764

	C1	C2	H3	H4	O5	O6
C1		1.5583	1.1232	2.2556	1.2482	2.4700
C2	1.5583		2.2556	1.1232	2.4700	1.2482
H3	1.1232	2.2556		3.2047	2.0901	2.6854
H4	2.2556	1.1232	3.2047		2.6854	2.0901
O5	1.2482	2.4700	2.0901	2.6854		3.5902
O6	2.4700	1.2482	2.6854	2.0901	3.5902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	113.535	C1	C2	O6	122.931
C2	C1	H3	113.535	C2	C1	O5	122.931
H3	C1	O5	123.534	H4	C2	O6	123.534

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: PBE1PBE/STO-3G

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	0.066
2	C	0.066
3	H	0.079
4	H	0.079
5	O	-0.144
6	O	-0.144

	x	y	z
x	2.098	0.513	0.000
y	0.513	3.292	0.000
z	0.000	0.000	0.724

<r²>	77.310
(<r²>)^1/2	8.793

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)