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	hartrees
Energy at 0K	-267.115767
Energy at 298.15K	-267.119774
HF Energy	-267.115767
Nuclear repulsion energy	160.079867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3053	4.86
2	A'	3051	2938	0.07
3	A'	2932	2824	94.09
4	A'	1827	1760	110.66
5	A'	1815	1748	118.67
6	A'	1449	1395	16.75
7	A'	1383	1332	46.64
8	A'	1351	1301	1.68
9	A'	1246	1200	20.99
10	A'	1005	968	3.81
11	A'	786	757	13.88
12	A'	572	551	12.74
13	A'	482	464	25.47
14	A'	244	235	16.31
15	A"	3116	3001	2.32
16	A"	1453	1400	12.54
17	A"	1076	1036	3.45
18	A"	901	867	0.77
19	A"	469	452	0.11
20	A"	130	126	15.71
21	A"	59	57	5.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.835	-0.734	0.000
C2	0.000	0.555	0.000
C3	1.490	0.401	0.000
O4	-0.354	-1.834	0.000
O5	-0.593	1.607	0.000
H6	-1.929	-0.541	0.000
H7	1.966	1.380	0.000
H8	1.805	-0.176	0.875
H9	1.805	-0.176	-0.875

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5353	2.5874	1.2007	2.3526	1.1102	3.5091	2.8369	2.8369
C2	1.5353		1.4983	2.4146	1.2076	2.2181	2.1322	2.1350	2.1350
C3	2.5874	1.4983		2.8974	2.4074	3.5462	1.0890	1.0941	1.0941
O4	1.2007	2.4146	2.8974		3.4486	2.0370	3.9640	2.8595	2.8595
O5	2.3526	1.2076	2.4074	3.4486		2.5290	2.5689	3.1138	3.1138
H6	1.1102	2.2181	3.5462	2.0370	2.5290		4.3426	3.8522	3.8522
H7	3.5091	2.1322	1.0890	3.9640	2.5689	4.3426		1.7927	1.7927
H8	2.8369	2.1350	1.0941	2.8595	3.1138	3.8522	1.7927		1.7496
H9	2.8369	2.1350	1.0941	2.8595	3.1138	3.8522	1.7927	1.7496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.051	C1	C2	O5	117.629
C2	C1	O4	123.435	C2	C1	H6	112.971
C2	C3	H7	109.981	C2	C3	H8	109.906
C2	C3	H9	109.906	C3	C2	O5	125.320
O4	C1	H6	123.594	H7	C3	H8	110.403
H7	C3	H9	110.403	H8	C3	H9	106.177

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

using model chemistry: B3PW91/6-311G**

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	0.152
2	C	0.135
3	C	-0.336
4	O	-0.256
5	O	-0.271
6	H	0.112
7	H	0.154
8	H	0.155
9	H	0.155

	x	y	z	Total
	0.973	-0.051	0.000	0.974
CHELPG
AIM
ESP

	x	y	z
x	6.187	-0.382	0.000
y	-0.382	6.516	0.000
z	0.000	0.000	3.557

<r²>	111.698
(<r²>)^1/2	10.569

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

using model chemistry: B3PW91/6-311G**

States and conformations

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