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	hartrees
Energy at 0K	-265.595336
Energy at 298.15K
HF Energy	-265.595336
Nuclear repulsion energy	159.532554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3045	3.04
2	A'	3088	2932	0.28
3	A'	3007	2855	82.83
4	A'	1780	1691	37.20
5	A'	1758	1670	70.58
6	A'	1512	1436	18.38
7	A'	1448	1375	58.05
8	A'	1379	1309	2.65
9	A'	1235	1173	31.20
10	A'	1028	976	3.38
11	A'	791	752	14.72
12	A'	587	558	8.08
13	A'	473	449	19.66
14	A'	260	247	20.76
15	A"	3148	2989	0.50
16	A"	1532	1455	17.31
17	A"	1131	1074	8.20
18	A"	965	916	0.66
19	A"	517	491	0.25
20	A"	199	189	15.45
21	A"	33i	31i	3.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.845	-0.699	0.000
C2	0.000	0.566	0.000
C3	1.478	0.317	0.000
O4	-0.359	-1.824	0.000
O5	-0.565	1.658	0.000
H6	-1.926	-0.481	0.000
H7	2.025	1.259	0.000
H8	1.751	-0.278	0.878
H9	1.751	-0.278	-0.878

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5210	2.5353	1.2257	2.3737	1.1020	3.4747	2.7724	2.7724
C2	1.5210		1.4984	2.4165	1.2302	2.1919	2.1407	2.1327	2.1327
C3	2.5353	1.4984		2.8208	2.4440	3.4956	1.0898	1.0955	1.0955
O4	1.2257	2.4165	2.8208		3.4884	2.0632	3.8975	2.7587	2.7587
O5	2.3737	1.2302	2.4440	3.4884		2.5354	2.6212	3.1442	3.1442
H6	1.1020	2.1919	3.4956	2.0632	2.5354		4.3172	3.7850	3.7850
H7	3.4747	2.1407	1.0898	3.8975	2.6212	4.3172		1.7919	1.7919
H8	2.7724	2.1327	1.0955	2.7587	3.1442	3.7850	1.7919		1.7562
H9	2.7724	2.1327	1.0955	2.7587	3.1442	3.7850	1.7919	1.7562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.204	C1	C2	O5	118.879
C2	C1	O4	122.869	C2	C1	H6	112.379
C2	C3	H7	110.608	C2	C3	H8	109.629
C2	C3	H9	109.629	C3	C2	O5	126.917
O4	C1	H6	124.751	H7	C3	H8	110.165
H7	C3	H9	110.165	H8	C3	H9	106.562

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

using model chemistry: mPW1PW91/3-21G*

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	0.203
2	C	0.333
3	C	-0.702
4	O	-0.410
5	O	-0.429
6	H	0.223
7	H	0.256
8	H	0.263
9	H	0.263

	x	y	z	Total
	0.842	-0.116	0.000	0.850
CHELPG
AIM
ESP

	x	y	z
x	5.119	-0.494	0.000
y	-0.494	5.793	0.000
z	0.000	0.000	2.781

<r²>	111.398
(<r²>)^1/2	10.555

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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