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	hartrees
Energy at 0K	-266.912493
Energy at 298.15K	-266.916545
HF Energy	-266.912493
Nuclear repulsion energy	160.366756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3055	6.16
2	A'	3070	2942	0.14
3	A'	2961	2838	98.06
4	A'	1852	1775	89.55
5	A'	1840	1764	142.92
6	A'	1471	1409	19.02
7	A'	1405	1346	49.91
8	A'	1365	1308	2.19
9	A'	1262	1210	19.52
10	A'	1016	974	4.09
11	A'	799	766	12.80
12	A'	578	554	11.97
13	A'	485	465	25.79
14	A'	246	236	16.42
15	A"	3135	3005	3.14
16	A"	1472	1411	13.50
17	A"	1083	1038	3.71
18	A"	908	870	0.73
19	A"	473	453	0.13
20	A"	134	129	15.62
21	A"	73	70	5.72

Atom	x (Å)	y (Å)	z (Å)
C1	-0.835	-0.729	0.000
C2	0.000	0.555	0.000
C3	1.487	0.393	0.000
O4	-0.357	-1.828	0.000
O5	-0.588	1.607	0.000
H6	-1.929	-0.542	0.000
H7	1.970	1.369	0.000
H8	1.803	-0.184	0.874
H9	1.803	-0.184	-0.874

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5314	2.5788	1.1987	2.3488	1.1097	3.5025	2.8324	2.8324
C2	1.5314		1.4957	2.4091	1.2053	2.2187	2.1313	2.1359	2.1359
C3	2.5788	1.4957		2.8862	2.4040	3.5414	1.0890	1.0939	1.0939
O4	1.1987	2.4091	2.8862		3.4425	2.0314	3.9536	2.8515	2.8515
O5	2.3488	1.2053	2.4040	3.4425		2.5326	2.5686	3.1129	3.1129
H6	1.1097	2.2187	3.5414	2.0314	2.5326		4.3415	3.8499	3.8499
H7	3.5025	2.1313	1.0890	3.9536	2.5686	4.3415		1.7898	1.7898
H8	2.8324	2.1359	1.0939	2.8515	3.1129	3.8499	1.7898		1.7476
H9	2.8324	2.1359	1.0939	2.8515	3.1129	3.8499	1.7898	1.7476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.835	C1	C2	O5	117.750
C2	C1	O4	123.419	C2	C1	H6	113.335
C2	C3	H7	110.094	C2	C3	H8	110.167
C2	C3	H9	110.167	C3	C2	O5	125.415
O4	C1	H6	123.246	H7	C3	H8	110.158
H7	C3	H9	110.158	H8	C3	H9	106.026

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

using model chemistry: PBE1PBE/6-311G*

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	0.042
2	C	0.239
3	C	-0.737
4	O	-0.254
5	O	-0.272
6	H	0.202
7	H	0.259
8	H	0.261
9	H	0.261

	x	y	z	Total
	0.942	-0.058	0.000	0.944
CHELPG
AIM
ESP

	x	y	z
x	6.074	-0.404	0.000
y	-0.404	6.439	0.000
z	0.000	0.000	3.497

<r²>	111.379
(<r²>)^1/2	10.554

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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