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	hartrees
Energy at 0K	-265.584067
Energy at 298.15K	-265.588246
HF Energy	-265.584067
Nuclear repulsion energy	159.399528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3043	2.70
2	A'	3091	2930	0.21
3	A'	3019	2862	79.33
4	A'	1804	1710	33.59
5	A'	1778	1685	80.37
6	A'	1517	1438	17.40
7	A'	1459	1383	59.57
8	A'	1386	1314	2.93
9	A'	1236	1171	32.23
10	A'	1034	980	3.16
11	A'	787	746	15.06
12	A'	590	559	8.95
13	A'	480	454	19.46
14	A'	265	251	20.91
15	A"	3152	2987	0.48
16	A"	1539	1459	18.06
17	A"	1135	1075	8.82
18	A"	968	918	0.53
19	A"	518	491	0.15
20	A"	196	186	16.53
21	A"	46	44	3.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.848	-0.706	0.000
C2	0.000	0.571	0.000
C3	1.484	0.316	0.000
O4	-0.377	-1.830	0.000
O5	-0.551	1.663	0.000
H6	-1.926	-0.470	0.000
H7	2.016	1.268	0.000
H8	1.763	-0.272	0.880
H9	1.763	-0.272	-0.880

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5328	2.5463	1.2189	2.3877	1.1033	3.4785	2.7895	2.7895
C2	1.5328		1.5055	2.4306	1.2237	2.1891	2.1333	2.1434	2.1434
C3	2.5463	1.5055		2.8413	2.4405	3.4993	1.0901	1.0952	1.0952
O4	1.2189	2.4306	2.8413		3.4979	2.0611	3.9150	2.7900	2.7900
O5	2.3877	1.2237	2.4405	3.4979		2.5377	2.5980	3.1429	3.1429
H6	1.1033	2.1891	3.4993	2.0611	2.5377		4.3082	3.7977	3.7977
H7	3.4785	2.1333	1.0901	3.9150	2.5980	4.3082		1.7918	1.7918
H8	2.7895	2.1434	1.0952	2.7900	3.1429	3.7977	1.7918		1.7607
H9	2.7895	2.1434	1.0952	2.7900	3.1429	3.7977	1.7918	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.867	C1	C2	O5	119.622
C2	C1	O4	123.689	C2	C1	H6	111.242
C2	C3	H7	109.511	C2	C3	H8	110.002
C2	C3	H9	110.002	C3	C2	O5	126.511
O4	C1	H6	125.069	H7	C3	H8	110.152
H7	C3	H9	110.152	H8	C3	H9	106.991

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

using model chemistry: wB97X-D/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	0.337
3	C	-0.691
4	O	-0.410
5	O	-0.430
6	H	0.222
7	H	0.253
8	H	0.258
9	H	0.258

	x	y	z	Total
	0.817	-0.113	0.000	0.825
CHELPG
AIM
ESP

	x	y	z
x	5.062	-0.506	0.000
y	-0.506	5.732	0.000
z	0.000	0.000	2.777

<r²>	111.656
(<r²>)^1/2	10.567

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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