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	hartrees
Energy at 0K	-265.744796
Energy at 298.15K	-265.749147
HF Energy	-265.744796
Nuclear repulsion energy	161.708556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	2991	9.37
2	A'	3181	2896	0.84
3	A'	3154	2871	58.67
4	A'	2012	1832	13.42
5	A'	1984	1806	354.64
6	A'	1577	1436	15.02
7	A'	1530	1393	21.91
8	A'	1479	1347	7.40
9	A'	1362	1240	24.52
10	A'	1107	1008	4.10
11	A'	838	763	11.57
12	A'	621	565	17.88
13	A'	527	480	36.44
14	A'	267	243	19.32
15	A"	3239	2949	7.35
16	A"	1586	1444	8.76
17	A"	1197	1090	2.74
18	A"	1008	918	0.50
19	A"	516	470	2.36
20	A"	141	129	12.53
21	A"	109	99	19.89

Atom	x (Å)	y (Å)	z (Å)
C1	-0.839	-0.731	0.000
C2	0.000	0.548	0.000
C3	1.493	0.404	0.000
O4	-0.364	-1.810	0.000
O5	-0.582	1.580	0.000
H6	-1.916	-0.551	0.000
H7	1.949	1.382	0.000
H8	1.807	-0.158	0.870
H9	1.807	-0.158	-0.870

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5300	2.5937	1.1785	2.3254	1.0916	3.4981	2.8437	2.8437
C2	1.5300		1.4996	2.3860	1.1843	2.2088	2.1196	2.1263	2.1263
C3	2.5937	1.4996		2.8901	2.3841	3.5399	1.0785	1.0830	1.0830
O4	1.1785	2.3860	2.8901		3.3967	1.9976	3.9419	2.8636	2.8636
O5	2.3254	1.1843	2.3841	3.3967		2.5143	2.5379	3.0793	3.0793
H6	1.0916	2.2088	3.5399	1.9976	2.5143		4.3210	3.8431	3.8431
H7	3.4981	2.1196	1.0785	3.9419	2.5379	4.3210		1.7748	1.7748
H8	2.8437	2.1263	1.0830	2.8636	3.0793	3.8431	1.7748		1.7410
H9	2.8437	2.1263	1.0830	2.8636	3.0793	3.8431	1.7748	1.7410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.764	C1	C2	O5	117.332
C2	C1	O4	122.992	C2	C1	H6	113.773
C2	C3	H7	109.514	C2	C3	H8	109.780
C2	C3	H9	109.780	C3	C2	O5	124.904
O4	C1	H6	123.235	H7	C3	H8	110.379
H7	C3	H9	110.379	H8	C3	H9	106.977

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

using model chemistry: HF/aug-cc-pVTZ

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	-0.037
2	C	0.574
3	C	-0.694
4	O	-0.642
5	O	-0.721
6	H	0.584
7	H	0.298
8	H	0.320
9	H	0.320

	x	y	z	Total
	0.951	-0.017	0.000	0.951
CHELPG
AIM
ESP

	x	y	z
x	6.280	-0.392	0.000
y	-0.392	6.931	0.000
z	0.000	0.000	4.307

<r²>	110.550
(<r²>)^1/2	10.514

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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