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	hartrees
Energy at 0K	-266.860294
Energy at 298.15K	-266.864133
HF Energy	-266.860294
Nuclear repulsion energy	158.536504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3095	3.25
2	A'	2983	2965	0.07
3	A'	2811	2795	117.17
4	A'	1754	1744	127.44
5	A'	1741	1731	58.94
6	A'	1371	1363	14.84
7	A'	1314	1307	45.22
8	A'	1290	1283	0.53
9	A'	1201	1194	17.15
10	A'	961	956	3.30
11	A'	769	765	13.77
12	A'	550	547	10.18
13	A'	462	459	20.95
14	A'	238	236	14.39
15	A"	3054	3037	0.67
16	A"	1376	1368	10.57
17	A"	1030	1024	2.66
18	A"	855	850	1.39
19	A"	452	449	0.01
20	A"	132	131	9.42
21	A"	27	27	5.72

Atom	x (Å)	y (Å)	z (Å)
C1	-0.839	-0.734	0.000
C2	0.000	0.560	0.000
C3	1.497	0.393	0.000
O4	-0.355	-1.851	0.000
O5	-0.595	1.630	0.000
H6	-1.951	-0.526	0.000
H7	1.995	1.378	0.000
H8	1.808	-0.201	0.884
H9	1.808	-0.201	-0.884

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5419	2.5937	1.2176	2.3764	1.1308	3.5345	2.8417	2.8417
C2	1.5419		1.5060	2.4366	1.2248	2.2327	2.1560	2.1518	2.1518
C3	2.5937	1.5060		2.9094	2.4306	3.5681	1.1040	1.1097	1.1097
O4	1.2176	2.4366	2.9094		3.4893	2.0742	3.9936	2.8607	2.8607
O5	2.3764	1.2248	2.4306	3.4893		2.5469	2.6021	3.1485	3.1485
H6	1.1308	2.2327	3.5681	2.0742	2.5469		4.3811	3.8755	3.8755
H7	3.5345	2.1560	1.1040	3.9936	2.6021	4.3811		1.8197	1.8197
H8	2.8417	2.1518	1.1097	2.8607	3.1485	3.8755	1.8197		1.7680
H9	2.8417	2.1518	1.1097	2.8607	3.1485	3.8755	1.8197	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.625	C1	C2	O5	117.936
C2	C1	O4	123.582	C2	C1	H6	112.395
C2	C3	H7	110.445	C2	C3	H8	109.772
C2	C3	H9	109.772	C3	C2	O5	125.439
O4	C1	H6	124.022	H7	C3	H8	110.568
H7	C3	H9	110.568	H8	C3	H9	105.608

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.145
2	C	-0.033
3	C	-0.033
4	O	-0.137
5	O	-0.149
6	H	0.010
7	H	0.054
8	H	0.072
9	H	0.072

	x	y	z	Total
	1.021	-0.065	0.000	1.023
CHELPG
AIM
ESP

	x	y	z
x	6.558	-0.261	0.000
y	-0.261	6.579	0.000
z	0.000	0.000	3.481

<r²>	113.093
(<r²>)^1/2	10.635

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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