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	hartrees
Energy at 0K	-267.110392
Energy at 298.15K	-267.114566
HF Energy	-267.110392
Nuclear repulsion energy	160.546230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3179	1.87
2	A'	3073	3073	0.20
3	A'	3011	3011	66.92
4	A'	1887	1887	24.97
5	A'	1875	1875	224.90
6	A'	1464	1464	17.29
7	A'	1403	1403	45.33
8	A'	1368	1368	3.40
9	A'	1266	1266	19.71
10	A'	1015	1015	4.46
11	A'	800	800	12.04
12	A'	582	582	12.81
13	A'	490	490	29.58
14	A'	251	251	17.29
15	A"	3147	3147	1.00
16	A"	1462	1462	12.87
17	A"	1089	1089	3.68
18	A"	919	919	0.48
19	A"	482	482	0.14
20	A"	156	156	17.53
21	A"	100	100	5.54

Atom	x (Å)	y (Å)	z (Å)
C1	-0.846	-0.725	0.000
C2	0.000	0.557	0.000
C3	1.490	0.377	0.000
O4	-0.358	-1.817	0.000
O5	-0.577	1.611	0.000
H6	-1.936	-0.539	0.000
H7	1.977	1.349	0.000
H8	1.788	-0.205	0.875
H9	1.788	-0.205	-0.875

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5351	2.5818	1.1963	2.3507	1.1065	3.5024	2.8235	2.8235
C2	1.5351		1.5004	2.4005	1.2018	2.2248	2.1300	2.1314	2.1314
C3	2.5818	1.5004		2.8680	2.4072	3.5461	1.0875	1.0923	1.0923
O4	1.1963	2.4005	2.8680		3.4347	2.0311	3.9337	2.8233	2.8233
O5	2.3507	1.2018	2.4072	3.4347		2.5432	2.5680	3.1075	3.1075
H6	1.1065	2.2248	3.5461	2.0311	2.5432		4.3450	3.8404	3.8404
H7	3.5024	2.1300	1.0875	3.9337	2.5680	4.3450		1.7929	1.7929
H8	2.8235	2.1314	1.0923	2.8233	3.1075	3.8404	1.7929		1.7505
H9	2.8235	2.1314	1.0923	2.8233	3.1075	3.8404	1.7929	1.7505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.536	C1	C2	O5	117.867
C2	C1	O4	122.519	C2	C1	H6	113.760
C2	C3	H7	109.760	C2	C3	H8	109.580
C2	C3	H9	109.580	C3	C2	O5	125.597
O4	C1	H6	123.721	H7	C3	H8	110.679
H7	C3	H9	110.679	H8	C3	H9	106.506

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

using model chemistry: M06-2X/6-311G**

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	0.160
2	C	0.162
3	C	-0.399
4	O	-0.276
5	O	-0.287
6	H	0.129
7	H	0.169
8	H	0.171
9	H	0.171

	x	y	z	Total
	0.862	-0.082	0.000	0.866
CHELPG
AIM
ESP

	x	y	z
x	5.927	-0.439	0.000
y	-0.439	6.340	0.000
z	0.000	0.000	3.517

<r²>	111.115
(<r²>)^1/2	10.541

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

using model chemistry: M06-2X/6-311G**

States and conformations

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