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	hartrees
Energy at 0K	-266.887463
Energy at 298.15K
HF Energy	-266.887463
Nuclear repulsion energy	159.947378

Atom	x (Å)	y (Å)	z (Å)
C1	-0.834	-0.733	0.000
C2	0.000	0.551	0.000
C3	1.488	0.407	0.000
O4	-0.345	-1.836	0.000
O5	-0.601	1.605	0.000
H6	-1.928	-0.554	0.000
H7	1.957	1.391	0.000
H8	1.807	-0.169	0.875
H9	1.807	-0.169	-0.875

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5314	2.5875	1.2064	2.3499	1.1086	3.5079	2.8390	2.8390
C2	1.5314		1.4951	2.4116	1.2133	2.2224	2.1298	2.1325	2.1325
C3	2.5875	1.4951		2.8969	2.4081	3.5492	1.0899	1.0951	1.0951
O4	1.2064	2.4116	2.8969		3.4504	2.0374	3.9640	2.8593	2.8593
O5	2.3499	1.2133	2.4081	3.4504		2.5343	2.5668	3.1157	3.1157
H6	1.1086	2.2224	3.5492	2.0374	2.5343		4.3450	3.8554	3.8554
H7	3.5079	2.1298	1.0899	3.9640	2.5668	4.3450		1.7950	1.7950
H8	2.8390	2.1325	1.0951	2.8593	3.1157	3.8554	1.7950		1.7509
H9	2.8390	2.1325	1.0951	2.8593	3.1157	3.8554	1.7950	1.7509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.501	C1	C2	O5	117.301
C2	C1	O4	123.049	C2	C1	H6	113.701
C2	C3	H7	109.961	C2	C3	H8	109.869
C2	C3	H9	109.869	C3	C2	O5	125.198
O4	C1	H6	123.251	H7	C3	H8	110.467
H7	C3	H9	110.467	H8	C3	H9	106.143

Number	Element	Mulliken
1	C	0.154
2	C	0.319
3	C	-0.538
4	O	-0.330
5	O	-0.378
6	H	0.161
7	H	0.202
8	H	0.205
9	H	0.205

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

using model chemistry: HSEh1PBE/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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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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	x	y	z	Total
	1.065	-0.063	0.000	1.067
CHELPG
AIM
ESP

	x	y	z
x	6.557	-0.545	0.000
y	-0.545	7.339	0.000
z	0.000	0.000	3.976

<r²>	112.075
(<r²>)^1/2	10.587

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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