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	hartrees
Energy at 0K	-227.483751
Energy at 298.15K
HF Energy	-227.483751
Nuclear repulsion energy	101.180172

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	3064	2929	0.00	214.06	0.27	0.42
2	A_g	1759	1681	0.00	49.28	0.49	0.65
3	A_g	1391	1329	0.00	14.00	0.52	0.68
4	A_g	1105	1056	0.00	10.15	0.75	0.86
5	A_g	579	554	0.00	5.20	0.39	0.56
6	A_u	842	805	5.94	0.00	0.00	0.00
7	A_u	167	159	36.16	0.00	0.00	0.00
8	B_g	1083	1035	0.00	8.78	0.75	0.86
9	B_u	3065	2930	102.16	0.00	0.00	0.00
10	B_u	1742	1665	118.75	0.00	0.00	0.00
11	B_u	1367	1307	4.43	0.00	0.00	0.00
12	B_u	341	326	57.31	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.332	0.673
C2	0.332	-0.673
H3	-1.432	0.661
H4	1.432	-0.661
O5	0.332	1.710
O6	-0.332	-1.710

	C1	C2	H3	H4	O5	O6
C1		1.5001	1.1003	2.2111	1.2313	2.3825
C2	1.5001		2.2111	1.1003	2.3825	1.2313
H3	1.1003	2.2111		3.1541	2.0521	2.6135
H4	2.2111	1.1003	3.1541		2.6135	2.0521
O5	1.2313	2.3825	2.0521	2.6135		3.4835
O6	2.3825	1.2313	2.6135	2.0521	3.4835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.633	C1	C2	O6	121.140
C2	C1	H3	115.633	C2	C1	O5	121.140
H3	C1	O5	123.227	H4	C2	O6	123.227

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: PBE1PBE/6-31G

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	0.166
2	C	0.166
3	H	0.191
4	H	0.191
5	O	-0.357
6	O	-0.357

	x	y	z
x	3.752	0.826	0.000
y	0.826	5.047	0.000
z	0.000	0.000	1.630

<r²>	75.607
(<r²>)^1/2	8.695

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)