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	hartrees
Energy at 0K	-265.854395
Energy at 298.15K	-265.858216
HF Energy	-265.854395
Nuclear repulsion energy	161.014034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	3075	1.29
2	A'	2973	2945	2.51
3	A'	2827	2800	73.71
4	A'	1792	1775	166.95
5	A'	1767	1750	56.72
6	A'	1366	1353	18.11
7	A'	1325	1313	72.17
8	A'	1288	1276	0.52
9	A'	1225	1213	5.62
10	A'	965	956	6.11
11	A'	799	792	13.04
12	A'	558	553	9.89
13	A'	467	462	24.28
14	A'	240	238	17.69
15	A"	3036	3008	0.42
16	A"	1366	1353	13.98
17	A"	1034	1024	5.16
18	A"	847	839	0.81
19	A"	446	442	0.01
20	A"	110	109	13.97
21	A"	23	22	8.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.822	-0.723	0.000
C2	0.000	0.551	0.000
C3	1.465	0.391	0.000
O4	-0.331	-1.820	0.000
O5	-0.599	1.603	0.000
H6	-1.928	-0.535	0.000
H7	1.962	1.367	0.000
H8	1.771	-0.207	0.873
H9	1.771	-0.207	-0.873

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5164	2.5444	1.2019	2.3369	1.1209	3.4809	2.7846	2.7846
C2	1.5164		1.4741	2.3936	1.2105	2.2127	2.1244	2.1150	2.1150
C3	2.5444	1.4741		2.8479	2.3938	3.5170	1.0948	1.1014	1.1014
O4	1.2019	2.3936	2.8479		3.4332	2.0492	3.9250	2.7891	2.7891
O5	2.3369	1.2105	2.3938	3.4332		2.5179	2.5712	3.1070	3.1070
H6	1.1209	2.2127	3.5170	2.0492	2.5179		4.3293	3.8143	3.8143
H7	3.4809	2.1244	1.0948	3.9250	2.5712	4.3293		1.8096	1.8096
H8	2.7846	2.1150	1.1014	2.7891	3.1070	3.8143	1.8096		1.7464
H9	2.7846	2.1150	1.1014	2.7891	3.1070	3.8143	1.8096	1.7464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.598	C1	C2	O5	117.519
C2	C1	O4	123.001	C2	C1	H6	113.215
C2	C3	H7	110.712	C2	C3	H8	109.559
C2	C3	H9	109.559	C3	C2	O5	125.883
O4	C1	H6	123.784	H7	C3	H8	110.973
H7	C3	H9	110.973	H8	C3	H9	104.905

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

using model chemistry: LSDA/aug-cc-pVTZ

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	0.097
2	C	0.537
3	C	-0.482
4	O	-0.548
5	O	-0.628
6	H	0.369
7	H	0.192
8	H	0.231
9	H	0.231

	x	y	z	Total
	1.193	-0.129	0.000	1.200
CHELPG
AIM
ESP

	x	y	z
x	7.633	-0.342	0.000
y	-0.342	7.857	0.000
z	0.000	0.000	4.731

<r²>	110.402
(<r²>)^1/2	10.507

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

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

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