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	hartrees
Energy at 0K	-262.173153
Energy at 298.15K	-262.177196
HF Energy	-262.173153
Nuclear repulsion energy	158.158186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3765	3074	0.62
2	A'	3569	2915	0.62
3	A'	3556	2904	17.36
4	A'	2111	1724	6.01
5	A'	2073	1692	21.67
6	A'	1801	1471	4.81
7	A'	1702	1390	2.97
8	A'	1559	1273	27.64
9	A'	1423	1162	37.76
10	A'	1190	972	4.35
11	A'	891	727	3.88
12	A'	643	525	6.76
13	A'	512	418	20.11
14	A'	244	199	7.03
15	A"	3745	3058	0.30
16	A"	1800	1470	3.96
17	A"	1233	1007	3.28
18	A"	1020	833	0.30
19	A"	516	421	0.28
20	A"	142	116	6.66
21	A"	95	78	3.53

Atom	x (Å)	y (Å)	z (Å)
C1	-0.880	-0.712	0.000
C2	0.000	0.563	0.000
C3	1.520	0.330	0.000
O4	-0.422	-1.841	0.000
O5	-0.521	1.667	0.000
H6	-1.964	-0.507	0.000
H7	2.043	1.281	0.000
H8	1.809	-0.239	0.880
H9	1.809	-0.239	-0.880

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5492	2.6168	1.2184	2.4060	1.1032	3.5379	2.8681	2.8681
C2	1.5492		1.5380	2.4405	1.2206	2.2367	2.1656	2.1651	2.1651
C3	2.6168	1.5380		2.9127	2.4397	3.5835	1.0851	1.0865	1.0865
O4	1.2184	2.4405	2.9127		3.5092	2.0391	3.9774	2.8833	2.8833
O5	2.4060	1.2206	2.4397	3.5092		2.6096	2.5926	3.1354	3.1354
H6	1.1032	2.2367	3.5835	2.0391	2.6096		4.3880	3.8830	3.8830
H7	3.5379	2.1656	1.0851	3.9774	2.5926	4.3880		1.7716	1.7716
H8	2.8681	2.1651	1.0865	2.8833	3.1354	3.8830	1.7716		1.7592
H9	2.8681	2.1651	1.0865	2.8833	3.1354	3.8830	1.7716	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.907	C1	C2	O5	120.136
C2	C1	O4	123.278	C2	C1	H6	113.914
C2	C3	H7	110.095	C2	C3	H8	109.972
C2	C3	H9	109.972	C3	C2	O5	123.957
O4	C1	H6	122.808	H7	C3	H8	109.332
H7	C3	H9	109.332	H8	C3	H9	108.102

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

using model chemistry: HF/STO-3G

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	0.115
2	C	0.184
3	C	-0.206
4	O	-0.190
5	O	-0.204
6	H	0.063
7	H	0.079
8	H	0.079
9	H	0.079

	x	y	z	Total
	0.428	-0.051	0.000	0.431
CHELPG
AIM
ESP

	x	y	z
x	2.852	-0.449	0.000
y	-0.449	4.000	0.000
z	0.000	0.000	1.437

<r²>	112.573
(<r²>)^1/2	10.610

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

using model chemistry: HF/STO-3G

States and conformations

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