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	hartrees
Energy at 0K	-266.947034
Energy at 298.15K	-266.950916
HF Energy	-266.947034
Nuclear repulsion energy	159.009362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	3058	3.72
2	A'	2975	2941	0.12
3	A'	2829	2797	90.89
4	A'	1736	1716	155.95
5	A'	1713	1694	63.65
6	A'	1399	1383	16.64
7	A'	1331	1316	44.34
8	A'	1307	1292	0.55
9	A'	1197	1184	18.45
10	A'	969	958	3.34
11	A'	761	752	14.81
12	A'	545	539	12.82
13	A'	463	458	21.00
14	A'	237	234	15.07
15	A"	3031	2997	0.75
16	A"	1402	1386	10.50
17	A"	1034	1022	3.58
18	A"	860	850	0.27
19	A"	444	439	0.09
20	A"	108	107	9.33
21	A"	69	68	11.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.831	-0.743	0.000
C2	0.000	0.557	0.000
C3	1.493	0.418	0.000
O4	-0.344	-1.853	0.000
O5	-0.610	1.614	0.000
H6	-1.933	-0.555	0.000
H7	1.968	1.404	0.000
H8	1.812	-0.165	0.877
H9	1.812	-0.165	-0.877

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5432	2.5985	1.2122	2.3674	1.1182	3.5276	2.8446	2.8446
C2	1.5432		1.5000	2.4346	1.2203	2.2303	2.1421	2.1390	2.1390
C3	2.5985	1.5000		2.9211	2.4198	3.5622	1.0943	1.1003	1.1003
O4	1.2122	2.4346	2.9211		3.4772	2.0523	3.9940	2.8755	2.8755
O5	2.3674	1.2203	2.4198	3.4772		2.5406	2.5860	3.1307	3.1307
H6	1.1182	2.2303	3.5622	2.0523	2.5406		4.3652	3.8668	3.8668
H7	3.5276	2.1421	1.0943	3.9940	2.5860	4.3652		1.8043	1.8043
H8	2.8446	2.1390	1.1003	2.8755	3.1307	3.8668	1.8043		1.7542
H9	2.8446	2.1390	1.1003	2.8755	3.1307	3.8668	1.8043	1.7542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.264	C1	C2	O5	117.419
C2	C1	O4	123.708	C2	C1	H6	112.893
C2	C3	H7	110.346	C2	C3	H8	109.738
C2	C3	H9	109.738	C3	C2	O5	125.317
O4	C1	H6	123.399	H7	C3	H8	110.601
H7	C3	H9	110.601	H8	C3	H9	105.716

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	0.017
2	C	0.501
3	C	-0.490
4	O	-0.497
5	O	-0.570
6	H	0.386
7	H	0.202
8	H	0.225
9	H	0.225

	x	y	z	Total
	1.145	-0.052	0.000	1.147
CHELPG
AIM
ESP

	x	y	z
x	7.751	-0.284	0.000
y	-0.284	8.031	0.000
z	0.000	0.000	4.769

<r²>	113.310
(<r²>)^1/2	10.645

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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