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	hartrees
Energy at 0K	-265.850018
Energy at 298.15K
HF Energy	-265.850018
Nuclear repulsion energy	161.045313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3072	1.30
2	A'	2975	2942	2.16
3	A'	2822	2791	83.29
4	A'	1797	1778	154.12
5	A'	1775	1756	49.53
6	A'	1366	1351	17.66
7	A'	1325	1311	74.39
8	A'	1287	1273	0.26
9	A'	1226	1213	5.71
10	A'	964	954	5.69
11	A'	799	790	13.66
12	A'	559	553	9.69
13	A'	466	461	24.60
14	A'	240	237	17.45
15	A"	3039	3006	0.27
16	A"	1366	1351	14.18
17	A"	1037	1026	4.56
18	A"	850	841	1.08
19	A"	448	443	0.00
20	A"	117	116	12.40
21	A"	28i	28i	7.87

Atom	x (Å)	y (Å)	z (Å)
C1	-0.824	-0.721	0.000
C2	0.000	0.551	0.000
C3	1.466	0.385	0.000
O4	-0.334	-1.818	0.000
O5	-0.594	1.605	0.000
H6	-1.928	-0.527	0.000
H7	1.964	1.360	0.000
H8	1.770	-0.213	0.873
H9	1.770	-0.213	-0.873

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5152	2.5424	1.2017	2.3371	1.1215	3.4786	2.7834	2.7834
C2	1.5152		1.4751	2.3927	1.2101	2.2094	2.1242	2.1164	2.1164
C3	2.5424	1.4751		2.8450	2.3942	3.5145	1.0948	1.1013	1.1013
O4	1.2017	2.3927	2.8450		3.4332	2.0512	3.9221	2.7870	2.7870
O5	2.3371	1.2101	2.3942	3.4332		2.5154	2.5702	3.1077	3.1077
H6	1.1215	2.2094	3.5145	2.0512	2.5154		4.3258	3.8130	3.8130
H7	3.4786	2.1242	1.0948	3.9221	2.5702	4.3258		1.8094	1.8094
H8	2.7834	2.1164	1.1013	2.7870	3.1077	3.8130	1.8094		1.7467
H9	2.7834	2.1164	1.1013	2.7870	3.1077	3.8130	1.8094	1.7467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.465	C1	C2	O5	117.657
C2	C1	O4	123.040	C2	C1	H6	113.001
C2	C3	H7	110.620	C2	C3	H8	109.611
C2	C3	H9	109.611	C3	C2	O5	125.878
O4	C1	H6	123.959	H7	C3	H8	110.955
H7	C3	H9	110.955	H8	C3	H9	104.937

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

using model chemistry: LSDA/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	0.063
2	C	0.128
3	C	-0.326
4	O	-0.168
5	O	-0.186
6	H	0.081
7	H	0.133
8	H	0.138
9	H	0.138

	x	y	z	Total
	1.127	-0.110	0.000	1.133
CHELPG
AIM
ESP

	x	y	z
x	7.030	-0.302	0.000
y	-0.302	7.104	0.000
z	0.000	0.000	4.114

<r²>	110.166
(<r²>)^1/2	10.496

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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