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	hartrees
Energy at 0K	-267.075450
Energy at 298.15K	-267.079338
HF Energy	-267.075450
Nuclear repulsion energy	157.866693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	3069	7.36
2	A'	2981	2957	0.20
3	A'	2841	2818	115.15
4	A'	1732	1718	114.28
5	A'	1717	1703	50.71
6	A'	1449	1437	13.77
7	A'	1371	1360	30.64
8	A'	1333	1323	2.66
9	A'	1198	1188	28.21
10	A'	984	976	1.89
11	A'	748	742	14.40
12	A'	547	542	12.58
13	A'	463	459	19.96
14	A'	240	238	14.78
15	A"	3032	3007	4.13
16	A"	1454	1442	8.86
17	A"	1042	1033	2.85
18	A"	878	871	0.65
19	A"	448	445	0.23
20	A"	125	124	11.59
21	A"	67	67	5.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.850	-0.738	0.000
C2	0.000	0.564	0.000
C3	1.513	0.390	0.000
O4	-0.379	-1.861	0.000
O5	-0.583	1.640	0.000
H6	-1.951	-0.532	0.000
H7	1.999	1.375	0.000
H8	1.832	-0.189	0.883
H9	1.832	-0.189	-0.883

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5552	2.6186	1.2176	2.3932	1.1204	3.5471	2.8766	2.8766
C2	1.5552		1.5232	2.4547	1.2235	2.2379	2.1573	2.1687	2.1687
C3	2.6186	1.5232		2.9407	2.4403	3.5848	1.0979	1.1027	1.1027
O4	1.2176	2.4547	2.9407		3.5070	2.0588	4.0156	2.9095	2.9095
O5	2.3932	1.2235	2.4403	3.5070		2.5670	2.5956	3.1552	3.1552
H6	1.1204	2.2379	3.5848	2.0588	2.5670		4.3863	3.9000	3.9000
H7	3.5471	2.1573	1.0979	4.0156	2.5956	4.3863		1.8030	1.8030
H8	2.8766	2.1687	1.1027	2.9095	3.1552	3.9000	1.8030		1.7652
H9	2.8766	2.1687	1.1027	2.9095	3.1552	3.9000	1.8030	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.562	C1	C2	O5	118.433
C2	C1	O4	124.120	C2	C1	H6	112.509
C2	C3	H7	109.718	C2	C3	H8	110.332
C2	C3	H9	110.332	C3	C2	O5	125.005
O4	C1	H6	123.371	H7	C3	H8	110.034
H7	C3	H9	110.034	H8	C3	H9	106.341

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	0.180
2	C	0.389
3	C	-0.486
4	O	-0.329
5	O	-0.386
6	H	0.114
7	H	0.167
8	H	0.175
9	H	0.175

	x	y	z	Total
	1.004	-0.019	0.000	1.004
CHELPG
AIM
ESP

	x	y	z
x	6.094	-0.318	0.000
y	-0.318	6.564	0.000
z	0.000	0.000	3.326

<r²>	114.141
(<r²>)^1/2	10.684

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

using model chemistry: BLYP/6-31G*

States and conformations

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