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	hartrees
Energy at 0K	-265.556953
Energy at 298.15K	-265.561296
HF Energy	-265.556953
Nuclear repulsion energy	159.876917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3351	3015	11.81
2	A'	3294	2964	39.50
3	A'	3226	2903	4.27
4	A'	1923	1731	9.13
5	A'	1873	1686	271.26
6	A'	1617	1455	26.58
7	A'	1571	1414	30.58
8	A'	1487	1338	6.59
9	A'	1387	1248	23.65
10	A'	1135	1022	5.00
11	A'	856	770	9.91
12	A'	635	571	15.27
13	A'	525	472	41.16
14	A'	271	244	23.06
15	A"	3308	2977	14.12
16	A"	1620	1458	18.35
17	A"	1205	1084	6.15
18	A"	1024	921	0.12
19	A"	530	477	1.31
20	A"	149	134	32.92
21	A"	96	86	9.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.842	-0.725	0.000
C2	0.000	0.540	0.000
C3	1.496	0.406	0.000
O4	-0.353	-1.837	0.000
O5	-0.597	1.605	0.000
H6	-1.913	-0.555	0.000
H7	1.949	1.386	0.000
H8	1.822	-0.150	0.871
H9	1.822	-0.150	-0.871

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5194	2.5978	1.2151	2.3422	1.0835	3.4994	2.8614	2.8614
C2	1.5194		1.5022	2.4026	1.2211	2.2040	2.1246	2.1337	2.1337
C3	2.5978	1.5022		2.9069	2.4126	3.5419	1.0790	1.0830	1.0830
O4	1.2151	2.4026	2.9069		3.4502	2.0186	3.9601	2.8869	2.8869
O5	2.3422	1.2211	2.4126	3.4502		2.5289	2.5559	3.1128	3.1128
H6	1.0835	2.2040	3.5419	2.0186	2.5289		4.3220	3.8561	3.8561
H7	3.4994	2.1246	1.0790	3.9601	2.5559	4.3220		1.7695	1.7695
H8	2.8614	2.1337	1.0830	2.8869	3.1128	3.8561	1.7695		1.7410
H9	2.8614	2.1337	1.0830	2.8869	3.1128	3.8561	1.7695	1.7410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.570	C1	C2	O5	117.030
C2	C1	O4	122.566	C2	C1	H6	114.683
C2	C3	H7	109.705	C2	C3	H8	110.191
C2	C3	H9	110.191	C3	C2	O5	124.399
O4	C1	H6	122.752	H7	C3	H8	109.861
H7	C3	H9	109.861	H8	C3	H9	106.994

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

using model chemistry: HF/LANL2DZ

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	0.021
2	C	0.340
3	C	-0.603
4	O	-0.299
5	O	-0.333
6	H	0.215
7	H	0.225
8	H	0.216
9	H	0.216

	x	y	z	Total
	0.947	-0.014	0.000	0.947
CHELPG
AIM
ESP

	x	y	z
x	4.831	-0.892	0.000
y	-0.892	6.387	0.000
z	0.000	0.000	3.063

<r²>	112.824
(<r²>)^1/2	10.622

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

using model chemistry: HF/LANL2DZ

States and conformations

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