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	hartrees
Energy at 0K	-267.105900
Energy at 298.15K	-267.110078
HF Energy	-267.105900
Nuclear repulsion energy	160.501983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3185	2.75
2	A'	3082	3082	0.17
3	A'	3025	3025	73.32
4	A'	1890	1890	27.08
5	A'	1877	1877	222.74
6	A'	1483	1483	18.86
7	A'	1417	1417	44.91
8	A'	1378	1378	3.92
9	A'	1269	1269	20.91
10	A'	1021	1021	4.23
11	A'	801	801	11.74
12	A'	583	583	12.76
13	A'	490	490	28.84
14	A'	251	251	17.16
15	A"	3154	3154	1.73
16	A"	1478	1478	12.94
17	A"	1091	1091	3.82
18	A"	924	924	0.40
19	A"	483	483	0.14
20	A"	157	157	18.20
21	A"	105	105	4.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.846	-0.724	0.000
C2	0.000	0.557	0.000
C3	1.490	0.376	0.000
O4	-0.361	-1.818	0.000
O5	-0.576	1.611	0.000
H6	-1.937	-0.542	0.000
H7	1.980	1.347	0.000
H8	1.794	-0.203	0.875
H9	1.794	-0.203	-0.875

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5351	2.5818	1.1962	2.3510	1.1065	3.5034	2.8290	2.8290
C2	1.5351		1.5010	2.4020	1.2016	2.2271	2.1317	2.1357	2.1357
C3	2.5818	1.5010		2.8702	2.4075	3.5479	1.0877	1.0923	1.0923
O4	1.1962	2.4020	2.8702		3.4359	2.0278	3.9364	2.8309	2.8309
O5	2.3510	1.2016	2.4075	3.4359		2.5472	2.5698	3.1107	3.1107
H6	1.1065	2.2271	3.5479	2.0278	2.5472		4.3487	3.8470	3.8470
H7	3.5034	2.1317	1.0877	3.9364	2.5698	4.3487		1.7900	1.7900
H8	2.8290	2.1357	1.0923	2.8309	3.1107	3.8470	1.7900		1.7495
H9	2.8290	2.1357	1.0923	2.8309	3.1107	3.8470	1.7900	1.7495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.499	C1	C2	O5	117.914
C2	C1	O4	122.666	C2	C1	H6	113.944
C2	C3	H7	109.842	C2	C3	H8	109.880
C2	C3	H9	109.880	C3	C2	O5	125.587
O4	C1	H6	123.389	H7	C3	H8	110.385
H7	C3	H9	110.385	H8	C3	H9	106.416

All results from a given calculation for C₃H₄O₂ (Methyl glyoxal)

using model chemistry: M06-2X/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.057
2	C	0.249
3	C	-0.744
4	O	-0.275
5	O	-0.288
6	H	0.214
7	H	0.262
8	H	0.262
9	H	0.262

	x	y	z	Total
	0.851	-0.077	0.000	0.855
CHELPG
AIM
ESP

	x	y	z
x	5.863	-0.450	0.000
y	-0.450	6.309	0.000
z	0.000	0.000	3.466

<r²>	111.247
(<r²>)^1/2	10.547

All results from a given calculation for C3H4O2 (Methyl glyoxal)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for C₃H₄O₂ (Methyl glyoxal)