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	hartrees
Energy at 0K	-267.143055
Energy at 298.15K	-267.147108
HF Energy	-267.143055
Nuclear repulsion energy	160.386440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3044	6.81
2	A'	3073	2933	0.22
3	A'	2968	2832	98.31
4	A'	1851	1766	90.11
5	A'	1838	1754	145.02
6	A'	1477	1410	18.89
7	A'	1410	1346	47.40
8	A'	1371	1308	2.42
9	A'	1262	1205	20.93
10	A'	1020	973	3.86
11	A'	797	760	12.98
12	A'	578	552	12.39
13	A'	485	463	25.81
14	A'	246	235	16.46
15	A"	3137	2994	3.69
16	A"	1479	1411	13.19
17	A"	1086	1037	3.68
18	A"	911	869	0.70
19	A"	474	452	0.15
20	A"	133	127	16.05
21	A"	73	70	5.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.835	-0.730	0.000
C2	0.000	0.554	0.000
C3	1.488	0.395	0.000
O4	-0.357	-1.828	0.000
O5	-0.588	1.606	0.000
H6	-1.927	-0.543	0.000
H7	1.968	1.371	0.000
H8	1.805	-0.181	0.873
H9	1.805	-0.181	-0.873

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5318	2.5808	1.1981	2.3483	1.1080	3.5027	2.8346	2.8346
C2	1.5318		1.4963	2.4093	1.2048	2.2180	2.1304	2.1355	2.1355
C3	2.5808	1.4963		2.8888	2.4035	3.5416	1.0877	1.0926	1.0926
O4	1.1981	2.4093	2.8888		3.4417	2.0291	3.9546	2.8553	2.8553
O5	2.3483	1.2048	2.4035	3.4417		2.5318	2.5670	3.1114	3.1114
H6	1.1080	2.2180	3.5416	2.0291	2.5318		4.3400	3.8503	3.8503
H7	3.5027	2.1304	1.0877	3.9546	2.5670	4.3400		1.7874	1.7874
H8	2.8346	2.1355	1.0926	2.8553	3.1114	3.8503	1.7874		1.7462
H9	2.8346	2.1355	1.0926	2.8553	3.1114	3.8503	1.7874	1.7462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.916	C1	C2	O5	117.720
C2	C1	O4	123.440	C2	C1	H6	113.350
C2	C3	H7	110.063	C2	C3	H8	110.178
C2	C3	H9	110.178	C3	C2	O5	125.363
O4	C1	H6	123.210	H7	C3	H8	110.130
H7	C3	H9	110.130	H8	C3	H9	106.094

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

using model chemistry: mPW1PW91/6-311G*

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	0.049
2	C	0.241
3	C	-0.728
4	O	-0.260
5	O	-0.278
6	H	0.201
7	H	0.258
8	H	0.259
9	H	0.259

	x	y	z	Total
	0.943	-0.053	0.000	0.945
CHELPG
AIM
ESP

	x	y	z
x	6.038	-0.407	0.000
y	-0.407	6.429	0.000
z	0.000	0.000	3.488

<r²>	111.366
(<r²>)^1/2	10.553

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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