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	hartrees
Energy at 0K	-265.366252
Energy at 298.15K
HF Energy	-265.366252
Nuclear repulsion energy	159.507016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3074	2.78
2	A'	3082	2958	0.36
3	A'	2999	2878	82.19
4	A'	1782	1710	37.98
5	A'	1759	1688	69.05
6	A'	1507	1446	18.50
7	A'	1443	1385	59.58
8	A'	1374	1318	2.52
9	A'	1235	1185	30.70
10	A'	1025	984	3.64
11	A'	793	762	14.50
12	A'	587	563	7.80
13	A'	472	453	19.53
14	A'	260	250	20.84
15	A"	3144	3017	0.37
16	A"	1526	1465	17.54
17	A"	1129	1083	8.16
18	A"	961	923	0.72
19	A"	516	495	0.26
20	A"	199	191	15.04
21	A"	35i	34i	3.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.846	-0.698	0.000
C2	0.000	0.566	0.000
C3	1.477	0.314	0.000
O4	-0.358	-1.823	0.000
O5	-0.565	1.660	0.000
H6	-1.927	-0.479	0.000
H7	2.028	1.256	0.000
H8	1.748	-0.283	0.879
H9	1.748	-0.283	-0.879

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5210	2.5335	1.2263	2.3745	1.1036	3.4749	2.7700	2.7700
C2	1.5210		1.4982	2.4164	1.2307	2.1929	2.1419	2.1331	2.1331
C3	2.5335	1.4982		2.8175	2.4450	3.4956	1.0910	1.0968	1.0968
O4	1.2263	2.4164	2.8175		3.4893	2.0658	3.8958	2.7537	2.7537
O5	2.3745	1.2307	2.4450	3.4893		2.5366	2.6236	3.1459	3.1459
H6	1.1036	2.1929	3.4956	2.0658	2.5366		4.3193	3.7844	3.7844
H7	3.4749	2.1419	1.0910	3.8958	2.6236	4.3193		1.7943	1.7943
H8	2.7700	2.1331	1.0968	2.7537	3.1459	3.7844	1.7943		1.7578
H9	2.7700	2.1331	1.0968	2.7537	3.1459	3.7844	1.7943	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.096	C1	C2	O5	118.918
C2	C1	O4	122.815	C2	C1	H6	112.358
C2	C3	H7	110.649	C2	C3	H8	109.602
C2	C3	H9	109.602	C3	C2	O5	126.986
O4	C1	H6	124.827	H7	C3	H8	110.195
H7	C3	H9	110.195	H8	C3	H9	106.509

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

using model chemistry: PBE1PBE/3-21G*

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	0.203
2	C	0.331
3	C	-0.705
4	O	-0.408
5	O	-0.427
6	H	0.222
7	H	0.257
8	H	0.264
9	H	0.264

	x	y	z	Total
	0.840	-0.121	0.000	0.848
CHELPG
AIM
ESP

	x	y	z
x	5.137	-0.495	0.000
y	-0.495	5.804	0.000
z	0.000	0.000	2.788

<r²>	111.415
(<r²>)^1/2	10.555

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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