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	hartrees
Energy at 0K	-266.875769
Energy at 298.15K	-266.879780
HF Energy	-266.875769
Nuclear repulsion energy	160.088618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3061	3.30
2	A'	3078	2937	0.02
3	A'	2976	2840	83.42
4	A'	1858	1773	61.49
5	A'	1849	1765	138.98
6	A'	1461	1394	14.59
7	A'	1401	1337	46.63
8	A'	1364	1302	2.34
9	A'	1268	1210	20.23
10	A'	1013	967	5.10
11	A'	802	766	12.31
12	A'	576	550	10.94
13	A'	481	459	26.15
14	A'	245	234	17.30
15	A"	3151	3007	1.17
16	A"	1469	1401	11.48
17	A"	1079	1029	3.75
18	A"	906	865	0.93
19	A"	467	446	0.26
20	A"	135	129	15.56
21	A"	58	56	5.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.838	-0.726	0.000
C2	0.000	0.553	0.000
C3	1.488	0.387	0.000
O4	-0.353	-1.829	0.000
O5	-0.588	1.613	0.000
H6	-1.931	-0.534	0.000
H7	1.973	1.363	0.000
H8	1.797	-0.193	0.875
H9	1.797	-0.193	-0.875

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5292	2.5785	1.2055	2.3515	1.1098	3.5021	2.8278	2.8278
C2	1.5292		1.4971	2.4089	1.2116	2.2164	2.1326	2.1339	2.1339
C3	2.5785	1.4971		2.8816	2.4108	3.5411	1.0896	1.0947	1.0947
O4	1.2055	2.4089	2.8816		3.4500	2.0415	3.9501	2.8409	2.8409
O5	2.3515	1.2116	2.4108	3.4500		2.5321	2.5735	3.1173	3.1173
H6	1.1098	2.2164	3.5411	2.0415	2.5321		4.3407	3.8452	3.8452
H7	3.5021	2.1326	1.0896	3.9501	2.5735	4.3407		1.7937	1.7937
H8	2.8278	2.1339	1.0947	2.8409	3.1173	3.8452	1.7937		1.7505
H9	2.8278	2.1339	1.0947	2.8409	3.1173	3.8452	1.7937	1.7505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.867	C1	C2	O5	117.709
C2	C1	O4	123.052	C2	C1	H6	113.295
C2	C3	H7	110.067	C2	C3	H8	109.866
C2	C3	H9	109.866	C3	C2	O5	125.424
O4	C1	H6	123.653	H7	C3	H8	110.400
H7	C3	H9	110.400	H8	C3	H9	106.172

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	0.224
2	C	0.363
3	C	-0.461
4	O	-0.364
5	O	-0.409
6	H	0.126
7	H	0.170
8	H	0.175
9	H	0.175

	x	y	z	Total
	0.962	-0.055	0.000	0.964
CHELPG
AIM
ESP

	x	y	z
x	5.766	-0.408	0.000
y	-0.408	6.317	0.000
z	0.000	0.000	3.317

<r²>	111.250
(<r²>)^1/2	10.548

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)