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	hartrees
Energy at 0K	-265.596896
Energy at 298.15K
HF Energy	-265.596896
Nuclear repulsion energy	157.328207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	3076	7.00
2	A'	2987	2967	0.02
3	A'	2834	2816	124.13
4	A'	1659	1649	39.85
5	A'	1645	1634	48.48
6	A'	1476	1467	16.32
7	A'	1398	1389	42.94
8	A'	1334	1325	2.20
9	A'	1159	1152	32.17
10	A'	973	967	1.52
11	A'	733	728	17.32
12	A'	550	547	7.65
13	A'	449	446	15.46
14	A'	246	245	17.53
15	A"	3031	3012	2.98
16	A"	1496	1486	12.77
17	A"	1083	1076	5.17
18	A"	923	917	0.38
19	A"	489	486	0.20
20	A"	190	189	10.50
21	A"	75i	74i	2.88

Atom	x (Å)	y (Å)	z (Å)
C1	-0.853	-0.713	0.000
C2	0.000	0.576	0.000
C3	1.500	0.327	0.000
O4	-0.368	-1.855	0.000
O5	-0.575	1.682	0.000
H6	-1.944	-0.477	0.000
H7	2.050	1.277	0.000
H8	1.774	-0.274	0.885
H9	1.774	-0.274	-0.885

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5459	2.5727	1.2411	2.4107	1.1159	3.5191	2.8066	2.8066
C2	1.5459		1.5211	2.4593	1.2458	2.2108	2.1660	2.1572	2.1572
C3	2.5727	1.5211		2.8725	2.4784	3.5366	1.0974	1.1037	1.1037
O4	1.2411	2.4593	2.8725		3.5430	2.0933	3.9565	2.8056	2.8056
O5	2.4107	1.2458	2.4784	3.5430		2.5562	2.6554	3.1819	3.1819
H6	1.1159	2.2108	3.5366	2.0933	2.5562		4.3614	3.8270	3.8270
H7	3.5191	2.1660	1.0974	3.9565	2.6554	4.3614		1.8064	1.8064
H8	2.8066	2.1572	1.1037	2.8056	3.1819	3.8270	1.8064		1.7691
H9	2.8066	2.1572	1.1037	2.8056	3.1819	3.8270	1.8064	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.037	C1	C2	O5	119.040
C2	C1	O4	123.507	C2	C1	H6	111.289
C2	C3	H7	110.579	C2	C3	H8	109.517
C2	C3	H9	109.517	C3	C2	O5	126.923
O4	C1	H6	125.204	H7	C3	H8	110.304
H7	C3	H9	110.304	H8	C3	H9	106.533

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

using model chemistry: BLYP/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	0.199
2	C	0.318
3	C	-0.588
4	O	-0.366
5	O	-0.385
6	H	0.169
7	H	0.211
8	H	0.221
9	H	0.221

	x	y	z	Total
	0.884	-0.087	0.000	0.889
CHELPG
AIM
ESP

	x	y	z
x	5.535	-0.386	0.000
y	-0.386	6.032	0.000
z	0.000	0.000	2.841

<r²>	114.171
(<r²>)^1/2	10.685

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

using model chemistry: BLYP/3-21G*

States and conformations

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