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	hartrees
Energy at 0K	-265.364152
Energy at 298.15K
HF Energy	-265.364152
Nuclear repulsion energy	157.878833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3089	4.24
2	A'	2996	2968	0.25
3	A'	2850	2824	114.71
4	A'	1683	1667	42.92
5	A'	1665	1650	47.67
6	A'	1462	1448	17.63
7	A'	1387	1374	56.49
8	A'	1326	1314	1.45
9	A'	1175	1164	31.70
10	A'	978	969	2.50
11	A'	756	749	16.28
12	A'	557	552	6.85
13	A'	450	446	15.54
14	A'	248	246	18.79
15	A"	3052	3024	0.85
16	A"	1480	1467	16.05
17	A"	1082	1072	6.99
18	A"	917	909	0.61
19	A"	493	488	0.58
20	A"	190	189	10.60
21	A"	79i	79i	3.50

Atom	x (Å)	y (Å)	z (Å)
C1	-0.848	-0.707	0.000
C2	0.000	0.575	0.000
C3	1.489	0.319	0.000
O4	-0.359	-1.847	0.000
O5	-0.574	1.679	0.000
H6	-1.941	-0.475	0.000
H7	2.047	1.265	0.000
H8	1.758	-0.287	0.884
H9	1.758	-0.287	-0.884

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5373	2.5522	1.2399	2.4024	1.1173	3.5035	2.7840	2.7840
C2	1.5373		1.5105	2.4481	1.2448	2.2065	2.1607	2.1484	2.1484
C3	2.5522	1.5105		2.8471	2.4710	3.5203	1.0988	1.1054	1.1054
O4	1.2399	2.4481	2.8471		3.5327	2.0939	3.9340	2.7746	2.7746
O5	2.4024	1.2448	2.4710	3.5327		2.5511	2.6540	3.1761	3.1761
H6	1.1173	2.2065	3.5203	2.0939	2.5511		4.3513	3.8079	3.8079
H7	3.5035	2.1607	1.0988	3.9340	2.6540	4.3513		1.8097	1.8097
H8	2.7840	2.1484	1.1054	2.7746	3.1761	3.8079	1.8097		1.7688
H9	2.7840	2.1484	1.1054	2.7746	3.1761	3.8079	1.8097	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.731	C1	C2	O5	119.057
C2	C1	O4	123.300	C2	C1	H6	111.464
C2	C3	H7	110.811	C2	C3	H8	109.450
C2	C3	H9	109.450	C3	C2	O5	127.212
O4	C1	H6	125.236	H7	C3	H8	110.374
H7	C3	H9	110.374	H8	C3	H9	106.274

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

using model chemistry: PBEPBE/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	0.182
2	C	0.309
3	C	-0.668
4	O	-0.370
5	O	-0.387
6	H	0.195
7	H	0.240
8	H	0.250
9	H	0.250

	x	y	z	Total
	0.906	-0.112	0.000	0.913
CHELPG
AIM
ESP

	x	y	z
x	5.525	-0.413	0.000
y	-0.413	6.018	0.000
z	0.000	0.000	2.850

<r²>	113.271
(<r²>)^1/2	10.643

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

using model chemistry: PBEPBE/3-21G

States and conformations

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