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	hartrees
Energy at 0K	-267.093248
Energy at 298.15K	-267.097249
HF Energy	-267.093248
Nuclear repulsion energy	159.949798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3054	3.14
2	A'	3081	2932	0.05
3	A'	3001	2856	68.31
4	A'	1845	1756	91.68
5	A'	1832	1743	159.15
6	A'	1461	1391	17.37
7	A'	1403	1335	47.28
8	A'	1365	1299	2.11
9	A'	1266	1205	18.96
10	A'	1016	967	4.65
11	A'	800	762	12.68
12	A'	576	548	12.16
13	A'	485	461	26.06
14	A'	245	233	17.29
15	A"	3154	3002	0.87
16	A"	1466	1396	12.98
17	A"	1077	1026	4.07
18	A"	906	863	0.28
19	A"	468	446	0.24
20	A"	119	114	19.00
21	A"	64	61	7.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.834	-0.734	0.000
C2	0.000	0.551	0.000
C3	1.489	0.410	0.000
O4	-0.345	-1.837	0.000
O5	-0.602	1.604	0.000
H6	-1.927	-0.556	0.000
H7	1.955	1.394	0.000
H8	1.809	-0.164	0.875
H9	1.809	-0.164	-0.875

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5322	2.5900	1.2060	2.3497	1.1069	3.5086	2.8418	2.8418
C2	1.5322		1.4959	2.4122	1.2128	2.2220	2.1291	2.1323	2.1323
C3	2.5900	1.4959		2.9003	2.4078	3.5499	1.0887	1.0938	1.0938
O4	1.2060	2.4122	2.9003		3.4500	2.0350	3.9658	2.8640	2.8640
O5	2.3497	1.2128	2.4078	3.4500		2.5339	2.5654	3.1143	3.1143
H6	1.1069	2.2220	3.5499	2.0350	2.5339		4.3441	3.8564	3.8564
H7	3.5086	2.1291	1.0887	3.9658	2.5654	4.3441		1.7925	1.7925
H8	2.8418	2.1323	1.0938	2.8640	3.1143	3.8564	1.7925		1.7497
H9	2.8418	2.1323	1.0938	2.8640	3.1143	3.8564	1.7925	1.7497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.587	C1	C2	O5	117.263
C2	C1	O4	123.077	C2	C1	H6	113.722
C2	C3	H7	109.929	C2	C3	H8	109.879
C2	C3	H9	109.879	C3	C2	O5	125.150
O4	C1	H6	123.201	H7	C3	H8	110.432
H7	C3	H9	110.432	H8	C3	H9	106.228

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

using model chemistry: mPW1PW91/6-31+G**

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	0.149
2	C	0.298
3	C	-0.534
4	O	-0.324
5	O	-0.370
6	H	0.164
7	H	0.204
8	H	0.207
9	H	0.207

	x	y	z	Total
	1.062	-0.055	0.000	1.064
CHELPG
AIM
ESP

	x	y	z
x	6.509	-0.542	0.000
y	-0.542	7.302	0.000
z	0.000	0.000	3.957

<r²>	112.077
(<r²>)^1/2	10.587

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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