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	hartrees
Energy at 0K	-227.907709
Energy at 298.15K
HF Energy	-227.907709
Nuclear repulsion energy	101.727312

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	2945	2838	0.00	278.88	0.27	0.42
2	A_g	1780	1716	0.00	61.00	0.48	0.65
3	A_g	1390	1340	0.00	12.81	0.46	0.63
4	A_g	1056	1017	0.00	12.12	0.74	0.85
5	A_g	545	525	0.00	4.27	0.35	0.52
6	A_u	810	780	1.72	0.00	0.00	0.00
7	A_u	128	123	32.59	0.00	0.00	0.00
8	B_g	1065	1027	0.00	7.94	0.75	0.86
9	B_u	2941	2834	146.51	0.00	0.00	0.00
10	B_u	1779	1714	188.30	0.00	0.00	0.00
11	B_u	1345	1296	8.47	0.00	0.00	0.00
12	B_u	328	316	49.47	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.328	0.688
C2	0.328	-0.688
H3	-1.435	0.680
H4	1.435	-0.680
O5	0.328	1.701
O6	-0.328	-1.701

	C1	C2	H3	H4	O5	O6
C1		1.5253	1.1068	2.2323	1.2073	2.3896
C2	1.5253		2.2323	1.1068	2.3896	1.2073
H3	1.1068	2.2323		3.1765	2.0379	2.6261
H4	2.2323	1.1068	3.1765		2.6261	2.0379
O5	1.2073	2.3896	2.0379	2.6261		3.4654
O6	2.3896	1.2073	2.6261	2.0379	3.4654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.090	C1	C2	O6	121.529
C2	C1	H3	115.090	C2	C1	O5	121.529
H3	C1	O5	123.381	H4	C2	O6	123.381

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: TPSSh/TZVP

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	0.082
4	H	0.082
5	O	-0.225
6	O	-0.225

	x	y	z
x	4.515	0.687	0.000
y	0.687	5.646	0.000
z	0.000	0.000	2.333

<r²>	75.279
(<r²>)^1/2	8.676

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)