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	hartrees
Energy at 0K	-265.564761
Energy at 298.15K
HF Energy	-265.564761
Nuclear repulsion energy	159.155372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3058	3.55
2	A'	3071	2946	0.21
3	A'	2976	2855	90.04
4	A'	1759	1688	37.46
5	A'	1739	1669	67.36
6	A'	1505	1444	18.16
7	A'	1439	1380	56.98
8	A'	1371	1316	2.42
9	A'	1222	1172	31.71
10	A'	1019	978	3.00
11	A'	782	750	15.26
12	A'	581	557	8.11
13	A'	470	451	18.90
14	A'	257	247	20.20
15	A"	3129	3002	0.72
16	A"	1524	1462	16.85
17	A"	1123	1078	7.92
18	A"	957	918	0.65
19	A"	512	492	0.27
20	A"	196	188	14.68
21	A"	38i	37i	3.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.845	-0.702	0.000
C2	0.000	0.567	0.000
C3	1.481	0.322	0.000
O4	-0.359	-1.831	0.000
O5	-0.569	1.661	0.000
H6	-1.927	-0.482	0.000
H7	2.027	1.267	0.000
H8	1.757	-0.273	0.879
H9	1.757	-0.273	-0.879

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5251	2.5419	1.2282	2.3791	1.1046	3.4826	2.7794	2.7794
C2	1.5251		1.5014	2.4246	1.2328	2.1947	2.1446	2.1366	2.1366
C3	2.5419	1.5014		2.8325	2.4489	3.5024	1.0913	1.0971	1.0971
O4	1.2282	2.4246	2.8325		3.4976	2.0678	3.9106	2.7705	2.7705
O5	2.3791	1.2328	2.4489	3.4976		2.5371	2.6262	3.1501	3.1501
H6	1.1046	2.1947	3.5024	2.0678	2.5371		4.3243	3.7932	3.7932
H7	3.4826	2.1446	1.0913	3.9106	2.6262	4.3243		1.7943	1.7943
H8	2.7794	2.1366	1.0971	2.7705	3.1501	3.7932	1.7943		1.7587
H9	2.7794	2.1366	1.0971	2.7705	3.1501	3.7932	1.7943	1.7587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.252	C1	C2	O5	118.848
C2	C1	O4	123.075	C2	C1	H6	112.154
C2	C3	H7	110.619	C2	C3	H8	109.637
C2	C3	H9	109.637	C3	C2	O5	126.900
O4	C1	H6	124.771	H7	C3	H8	110.156
H7	C3	H9	110.156	H8	C3	H9	106.550

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

using model chemistry: B3PW91/3-21G*

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	0.200
2	C	0.331
3	C	-0.693
4	O	-0.403
5	O	-0.422
6	H	0.217
7	H	0.252
8	H	0.259
9	H	0.259

	x	y	z	Total
	0.863	-0.108	0.000	0.870
CHELPG
AIM
ESP

	x	y	z
x	5.195	-0.476	0.000
y	-0.476	5.832	0.000
z	0.000	0.000	2.797

<r²>	111.878
(<r²>)^1/2	10.577

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

using model chemistry: B3PW91/3-21G*

States and conformations

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