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	hartrees
Energy at 0K	-263.511637
Energy at 298.15K
HF Energy	-263.511637
Nuclear repulsion energy	152.685035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3385	3132	0.53
2	A'	3201	2961	1.28
3	A'	3011	2786	57.12
4	A'	1710	1582	12.40
5	A'	1699	1572	12.16
6	A'	1605	1485	8.31
7	A'	1474	1363	6.97
8	A'	1363	1261	17.64
9	A'	1167	1080	39.61
10	A'	992	917	3.54
11	A'	717	663	8.02
12	A'	529	490	5.56
13	A'	424	392	8.50
14	A'	202	187	4.94
15	A"	3355	3104	0.02
16	A"	1607	1487	5.09
17	A"	1047	968	4.98
18	A"	830	768	0.98
19	A"	415	384	0.50
20	A"	118	109	4.08
21	A"	25i	23i	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.894	-0.746	0.000
C2	0.000	0.594	0.000
C3	1.559	0.345	0.000
O4	-0.422	-1.923	0.000
O5	-0.550	1.739	0.000
H6	-2.011	-0.515	0.000
H7	2.104	1.309	0.000
H8	1.844	-0.243	0.898
H9	1.844	-0.243	-0.898

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.6115	2.6856	1.2677	2.5096	1.1399	3.6359	2.9256	2.9256
C2	1.6115		1.5790	2.5517	1.2705	2.2959	2.2226	2.2152	2.2152
C3	2.6856	1.5790		3.0110	2.5283	3.6719	1.1077	1.1102	1.1102
O4	1.2677	2.5517	3.0110		3.6643	2.1231	4.1020	2.9598	2.9598
O5	2.5096	1.2705	2.5283	3.6643		2.6859	2.6888	3.2352	3.2352
H6	1.1399	2.2959	3.6719	2.1231	2.6859		4.5011	3.9672	3.9672
H7	3.6359	2.2226	1.1077	4.1020	2.6888	4.5011		1.8119	1.8119
H8	2.9256	2.2152	1.1102	2.9598	3.2352	3.9672	1.8119		1.7952
H9	2.9256	2.2152	1.1102	2.9598	3.2352	3.9672	1.8119	1.7952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.647	C1	C2	O5	120.643
C2	C1	O4	124.380	C2	C1	H6	111.980
C2	C3	H7	110.407	C2	C3	H8	109.687
C2	C3	H9	109.687	C3	C2	O5	124.710
O4	C1	H6	123.640	H7	C3	H8	109.560
H7	C3	H9	109.560	H8	C3	H9	107.897

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

using model chemistry: BLYP/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	0.061
2	C	0.127
3	C	-0.233
4	O	-0.137
5	O	-0.146
6	H	0.064
7	H	0.086
8	H	0.089
9	H	0.089

	x	y	z	Total
	0.473	-0.037	0.000	0.475
CHELPG
AIM
ESP

	x	y	z
x	3.432	-0.176	0.000
y	-0.176	4.357	0.000
z	0.000	0.000	1.552

<r²>	119.159
(<r²>)^1/2	10.916

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

using model chemistry: BLYP/STO-3G

States and conformations

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