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	hartrees
Energy at 0K	-266.780433
Energy at 298.15K	-266.784550
HF Energy	-266.780433
Nuclear repulsion energy	159.239343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3075	3.46
2	A'	3079	2945	0.04
3	A'	3056	2924	62.93
4	A'	1757	1681	11.45
5	A'	1747	1672	134.72
6	A'	1499	1434	20.37
7	A'	1447	1384	52.86
8	A'	1378	1319	2.14
9	A'	1297	1240	23.89
10	A'	1046	1000	4.48
11	A'	820	785	13.00
12	A'	594	568	10.17
13	A'	492	470	26.26
14	A'	256	245	19.73
15	A"	3152	3016	1.28
16	A"	1506	1440	17.09
17	A"	1099	1052	7.67
18	A"	938	898	0.10
19	A"	486	465	0.00
20	A"	153	146	20.63
21	A"	59	56	4.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.837	-0.717	0.000
C2	0.000	0.542	0.000
C3	1.484	0.390	0.000
O4	-0.342	-1.844	0.000
O5	-0.600	1.625	0.000
H6	-1.923	-0.538	0.000
H7	1.961	1.369	0.000
H8	1.808	-0.183	0.876
H9	1.808	-0.183	-0.876

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5117	2.5706	1.2309	2.3540	1.1009	3.4900	2.8361	2.8361
C2	1.5117		1.4915	2.4107	1.2381	2.2055	2.1285	2.1357	2.1357
C3	2.5706	1.4915		2.8848	2.4226	3.5306	1.0900	1.0958	1.0958
O4	1.2309	2.4107	2.8848		3.4788	2.0505	3.9536	2.8541	2.8541
O5	2.3540	1.2381	2.4226	3.4788		2.5356	2.5741	3.1361	3.1361
H6	1.1009	2.2055	3.5306	2.0505	2.5356		4.3271	3.8482	3.8482
H7	3.4900	2.1285	1.0900	3.9536	2.5741	4.3271		1.7895	1.7895
H8	2.8361	2.1357	1.0958	2.8541	3.1361	3.8482	1.7895		1.7525
H9	2.8361	2.1357	1.0958	2.8541	3.1361	3.8482	1.7895	1.7525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.724	C1	C2	O5	117.405
C2	C1	O4	122.709	C2	C1	H6	114.255
C2	C3	H7	110.105	C2	C3	H8	110.331
C2	C3	H9	110.331	C3	C2	O5	124.871
O4	C1	H6	123.037	H7	C3	H8	109.906
H7	C3	H9	109.906	H8	C3	H9	106.190

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

using model chemistry: HSEh1PBE/6-31G

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	0.169
2	C	0.309
3	C	-0.551
4	O	-0.360
5	O	-0.388
6	H	0.183
7	H	0.209
8	H	0.214
9	H	0.214

	x	y	z	Total
	1.021	-0.050	0.000	1.022
CHELPG
AIM
ESP

	x	y	z
x	5.415	-0.655	0.000
y	-0.655	6.402	0.000
z	0.000	0.000	3.060

<r²>	112.318
(<r²>)^1/2	10.598

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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