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	hartrees
Energy at 0K	-267.158375
Energy at 298.15K	-267.162247
HF Energy	-267.158375
Nuclear repulsion energy	158.227126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3061	8.09
2	A'	2965	2954	0.21
3	A'	2808	2797	123.55
4	A'	1720	1713	140.65
5	A'	1702	1695	54.08
6	A'	1422	1416	15.62
7	A'	1347	1341	36.63
8	A'	1312	1307	1.54
9	A'	1180	1175	25.76
10	A'	973	969	1.63
11	A'	738	735	16.31
12	A'	545	543	14.41
13	A'	463	462	19.89
14	A'	239	238	14.34
15	A"	3013	3002	4.73
16	A"	1425	1419	10.69
17	A"	1039	1035	2.56
18	A"	873	869	0.38
19	A"	452	450	0.09
20	A"	123	122	12.58
21	A"	51	50	5.39

Atom	x (Å)	y (Å)	z (Å)
C1	-0.842	-0.745	0.000
C2	0.000	0.561	0.000
C3	1.508	0.412	0.000
O4	-0.360	-1.860	0.000
O5	-0.602	1.625	0.000
H6	-1.943	-0.545	0.000
H7	1.982	1.399	0.000
H8	1.830	-0.167	0.879
H9	1.830	-0.167	-0.879

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5546	2.6198	1.2147	2.3822	1.1188	3.5459	2.8716	2.8716
C2	1.5546		1.5157	2.4482	1.2220	2.2354	2.1516	2.1568	2.1568
C3	2.6198	1.5157		2.9415	2.4342	3.5811	1.0950	1.1006	1.1006
O4	1.2147	2.4482	2.9415		3.4934	2.0582	4.0134	2.9043	2.9043
O5	2.3822	1.2220	2.4342	3.4934		2.5501	2.5937	3.1460	3.1460
H6	1.1188	2.2354	3.5811	2.0582	2.5501		4.3794	3.8919	3.8919
H7	3.5459	2.1516	1.0950	4.0134	2.5937	4.3794		1.8025	1.8025
H8	2.8716	2.1568	1.1006	2.9043	3.1460	3.8919	1.8025		1.7586
H9	2.8716	2.1568	1.1006	2.9043	3.1460	3.8919	1.8025	1.7586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.133	C1	C2	O5	117.684
C2	C1	O4	123.817	C2	C1	H6	112.458
C2	C3	H7	109.956	C2	C3	H8	110.029
C2	C3	H9	110.029	C3	C2	O5	125.183
O4	C1	H6	123.725	H7	C3	H8	110.355
H7	C3	H9	110.355	H8	C3	H9	106.051

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

using model chemistry: BLYP/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	0.127
2	C	0.115
3	C	-0.280
4	O	-0.218
5	O	-0.232
6	H	0.091
7	H	0.130
8	H	0.134
9	H	0.134

	x	y	z	Total
	0.989	-0.036	0.000	0.990
CHELPG
AIM
ESP

	x	y	z
x	6.691	-0.279	0.000
y	-0.279	6.825	0.000
z	0.000	0.000	3.663

<r²>	114.274
(<r²>)^1/2	10.690

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

using model chemistry: BLYP/6-311G**

States and conformations

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