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	hartrees
Energy at 0K	-267.148932
Energy at 298.15K	-267.152961
HF Energy	-267.148932
Nuclear repulsion energy	160.422955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3051	4.66
2	A'	3068	2936	0.07
3	A'	2958	2830	89.62
4	A'	1848	1768	93.92
5	A'	1836	1757	141.17
6	A'	1456	1393	16.80
7	A'	1393	1333	47.15
8	A'	1359	1300	1.91
9	A'	1259	1204	19.83
10	A'	1012	968	4.13
11	A'	796	761	13.33
12	A'	577	552	12.41
13	A'	485	464	26.55
14	A'	246	235	16.55
15	A"	3135	2999	2.27
16	A"	1460	1397	12.60
17	A"	1084	1037	3.36
18	A"	907	867	0.81
19	A"	473	452	0.16
20	A"	133	127	16.29
21	A"	57	55	5.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.835	-0.730	0.000
C2	0.000	0.554	0.000
C3	1.488	0.396	0.000
O4	-0.354	-1.828	0.000
O5	-0.590	1.605	0.000
H6	-1.927	-0.539	0.000
H7	1.965	1.373	0.000
H8	1.800	-0.181	0.874
H9	1.800	-0.181	-0.874

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5318	2.5814	1.1982	2.3478	1.1081	3.5020	2.8298	2.8298
C2	1.5318		1.4959	2.4078	1.2050	2.2148	2.1286	2.1312	2.1312
C3	2.5814	1.4959		2.8875	2.4032	3.5398	1.0876	1.0926	1.0926
O4	1.1982	2.4078	2.8875		3.4405	2.0332	3.9528	2.8487	2.8487
O5	2.3478	1.2050	2.4032	3.4405		2.5262	2.5646	3.1082	3.1082
H6	1.1081	2.2148	3.5398	2.0332	2.5262		4.3356	3.8440	3.8440
H7	3.5020	2.1286	1.0876	3.9528	2.5646	4.3356		1.7907	1.7907
H8	2.8298	2.1312	1.0926	2.8487	3.1082	3.8440	1.7907		1.7475
H9	2.8298	2.1312	1.0926	2.8487	3.1082	3.8440	1.7907	1.7475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.984	C1	C2	O5	117.662
C2	C1	O4	123.299	C2	C1	H6	113.084
C2	C3	H7	109.957	C2	C3	H8	109.864
C2	C3	H9	109.864	C3	C2	O5	125.354
O4	C1	H6	123.617	H7	C3	H8	110.445
H7	C3	H9	110.445	H8	C3	H9	106.203

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

using model chemistry: mPW1PW91/6-311G**

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	0.158
2	C	0.137
3	C	-0.337
4	O	-0.260
5	O	-0.276
6	H	0.112
7	H	0.154
8	H	0.156
9	H	0.156

	x	y	z	Total
	0.957	-0.057	0.000	0.959
CHELPG
AIM
ESP

	x	y	z
x	6.110	-0.395	0.000
y	-0.395	6.467	0.000
z	0.000	0.000	3.542

<r²>	111.251
(<r²>)^1/2	10.548

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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