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	hartrees
Energy at 0K	-265.752348
Energy at 298.15K	-265.756678
HF Energy	-265.752348
Nuclear repulsion energy	161.770804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	2981	9.47
2	A'	3184	2886	1.03
3	A'	3154	2858	62.49
4	A'	2016	1828	12.43
5	A'	1988	1802	346.60
6	A'	1577	1429	14.68
7	A'	1530	1387	22.55
8	A'	1480	1341	7.51
9	A'	1362	1234	25.60
10	A'	1106	1002	4.19
11	A'	837	759	11.82
12	A'	621	563	17.66
13	A'	527	478	36.37
14	A'	267	242	19.22
15	A"	3242	2939	7.66
16	A"	1585	1437	8.97
17	A"	1196	1084	2.36
18	A"	1007	913	0.53
19	A"	516	468	2.40
20	A"	140	127	12.77
21	A"	106	96	18.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.840	-0.729	0.000
C2	0.000	0.547	0.000
C3	1.492	0.403	0.000
O4	-0.365	-1.808	0.000
O5	-0.579	1.579	0.000
H6	-1.917	-0.553	0.000
H7	1.948	1.380	0.000
H8	1.805	-0.159	0.871
H9	1.805	-0.159	-0.871

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5280	2.5925	1.1782	2.3236	1.0908	3.4967	2.8429	2.8429
C2	1.5280		1.4987	2.3825	1.1836	2.2098	2.1190	2.1249	2.1249
C3	2.5925	1.4987		2.8869	2.3814	3.5401	1.0788	1.0827	1.0827
O4	1.1782	2.3825	2.8869		3.3937	1.9955	3.9388	2.8610	2.8610
O5	2.3236	1.1836	2.3814	3.3937		2.5174	2.5346	3.0762	3.0762
H6	1.0908	2.2098	3.5401	1.9955	2.5174		4.3215	3.8427	3.8427
H7	3.4967	2.1190	1.0788	3.9388	2.5346	4.3215		1.7745	1.7745
H8	2.8429	2.1249	1.0827	2.8610	3.0762	3.8427	1.7745		1.7416
H9	2.8429	2.1249	1.0827	2.8610	3.0762	3.8427	1.7745	1.7416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.850	C1	C2	O5	117.373
C2	C1	O4	122.850	C2	C1	H6	114.051
C2	C3	H7	109.513	C2	C3	H8	109.751
C2	C3	H9	109.751	C3	C2	O5	124.776
O4	C1	H6	123.100	H7	C3	H8	110.358
H7	C3	H9	110.358	H8	C3	H9	107.079

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

using model chemistry: HF/Def2TZVPP

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	0.246
2	C	0.298
3	C	-0.155
4	O	-0.359
5	O	-0.376
6	H	0.080
7	H	0.109
8	H	0.079
9	H	0.079

	x	y	z	Total
	0.929	-0.011	0.000	0.929
CHELPG
AIM
ESP

	x	y	z
x	5.943	-0.449	0.000
y	-0.449	6.632	0.000
z	0.000	0.000	3.990

<r²>	110.454
(<r²>)^1/2	10.510

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

using model chemistry: HF/Def2TZVPP

States and conformations

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