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	hartrees
Energy at 0K	-267.076372
Energy at 298.15K	-267.080405
HF Energy	-267.076372
Nuclear repulsion energy	160.039148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3048	3.88
2	A'	3090	2931	0.01
3	A'	2999	2844	85.67
4	A'	1861	1765	53.95
5	A'	1852	1756	148.59
6	A'	1487	1410	15.47
7	A'	1422	1348	43.58
8	A'	1378	1307	2.92
9	A'	1274	1208	23.32
10	A'	1025	972	4.58
11	A'	802	761	12.32
12	A'	578	548	11.45
13	A'	483	458	25.83
14	A'	246	233	17.12
15	A"	3160	2996	1.50
16	A"	1492	1415	11.83
17	A"	1087	1030	4.05
18	A"	915	868	0.83
19	A"	469	445	0.29
20	A"	134	127	15.69
21	A"	71	67	5.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.839	-0.726	0.000
C2	0.000	0.553	0.000
C3	1.490	0.389	0.000
O4	-0.356	-1.830	0.000
O5	-0.588	1.612	0.000
H6	-1.930	-0.538	0.000
H7	1.973	1.366	0.000
H8	1.802	-0.188	0.876
H9	1.802	-0.188	-0.876

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5300	2.5819	1.2050	2.3515	1.1079	3.5045	2.8340	2.8340
C2	1.5300		1.4988	2.4101	1.2111	2.2175	2.1336	2.1366	2.1366
C3	2.5819	1.4988		2.8866	2.4113	3.5436	1.0896	1.0945	1.0945
O4	1.2050	2.4101	2.8866		3.4501	2.0372	3.9545	2.8499	2.8499
O5	2.3515	1.2111	2.4113	3.4501		2.5342	2.5731	3.1181	3.1181
H6	1.1079	2.2175	3.5436	2.0372	2.5342		4.3428	3.8501	3.8501
H7	3.5045	2.1336	1.0896	3.9545	2.5731	4.3428		1.7918	1.7918
H8	2.8340	2.1366	1.0945	2.8499	3.1181	3.8501	1.7918		1.7516
H9	2.8340	2.1366	1.0945	2.8499	3.1181	3.8501	1.7918	1.7516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.950	C1	C2	O5	117.689
C2	C1	O4	123.137	C2	C1	H6	113.446
C2	C3	H7	110.030	C2	C3	H8	109.977
C2	C3	H9	109.977	C3	C2	O5	125.361
O4	C1	H6	123.417	H7	C3	H8	110.248
H7	C3	H9	110.248	H8	C3	H9	106.299

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

using model chemistry: mPW1PW91/6-31G*

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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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	0.171
2	C	0.394
3	C	-0.607
4	O	-0.360
5	O	-0.414
6	H	0.169
7	H	0.214
8	H	0.217
9	H	0.217

	x	y	z	Total
	0.947	-0.044	0.000	0.948
CHELPG
AIM
ESP

<r²>	111.353
(<r²>)^1/2	10.552

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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