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	hartrees
Energy at 0K	-265.758544
Energy at 298.15K
HF Energy	-265.758544
Nuclear repulsion energy	160.808572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3074	1.14
2	A'	2987	2940	1.69
3	A'	2825	2780	85.98
4	A'	1817	1787	138.34
5	A'	1798	1769	35.65
6	A'	1366	1344	16.17
7	A'	1320	1298	70.42
8	A'	1293	1272	0.67
9	A'	1224	1205	6.45
10	A'	961	945	6.67
11	A'	799	786	12.29
12	A'	560	551	7.50
13	A'	458	450	23.61
14	A'	236	232	17.28
15	A"	3059	3010	0.31
16	A"	1370	1349	13.17
17	A"	1040	1023	3.80
18	A"	849	835	1.87
19	A"	452	445	0.00
20	A"	132	130	11.30
21	A"	59i	58i	5.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.830	-0.713	0.000
C2	0.000	0.556	0.000
C3	1.470	0.364	0.000
O4	-0.345	-1.815	0.000
O5	-0.583	1.617	0.000
H6	-1.936	-0.508	0.000
H7	1.989	1.331	0.000
H8	1.764	-0.240	0.876
H9	1.764	-0.240	-0.876

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5161	2.5396	1.2036	2.3428	1.1246	3.4825	2.7782	2.7782
C2	1.5161		1.4822	2.3953	1.2105	2.2085	2.1352	2.1242	2.1242
C3	2.5396	1.4822		2.8356	2.4046	3.5153	1.0978	1.1040	1.1040
O4	1.2036	2.3953	2.8356		3.4396	2.0588	3.9174	2.7734	2.7734
O5	2.3428	1.2105	2.4046	3.4396		2.5185	2.5880	3.1182	3.1182
H6	1.1246	2.2085	3.5153	2.0588	2.5185		4.3345	3.8112	3.8112
H7	3.4825	2.1352	1.0978	3.9174	2.5880	4.3345		1.8132	1.8132
H8	2.7782	2.1242	1.1040	2.7734	3.1182	3.8112	1.8132		1.7511
H9	2.7782	2.1242	1.1040	2.7734	3.1182	3.8112	1.8132	1.7511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.767	C1	C2	O5	118.029
C2	C1	O4	123.049	C2	C1	H6	112.667
C2	C3	H7	110.824	C2	C3	H8	109.571
C2	C3	H9	109.571	C3	C2	O5	126.204
O4	C1	H6	124.284	H7	C3	H8	110.881
H7	C3	H9	110.881	H8	C3	H9	104.948

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

using model chemistry: LSDA/6-31G(2df,p)

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	0.000
2	C	0.281
3	C	-0.596
4	O	-0.162
5	O	-0.222
6	H	0.123
7	H	0.180
8	H	0.198
9	H	0.198

	x	y	z	Total
	1.055	-0.108	0.000	1.060
CHELPG
AIM
ESP

	x	y	z
x	6.409	-0.247	0.000
y	-0.247	6.575	0.000
z	0.000	0.000	3.695

<r²>	109.878
(<r²>)^1/2	10.482

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

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

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