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	hartrees
Energy at 0K	-264.144263
Energy at 298.15K	-264.148710
HF Energy	-264.144263
Nuclear repulsion energy	161.030271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3317	2994	4.43
2	A'	3231	2916	54.32
3	A'	3218	2905	0.44
4	A'	1961	1770	27.09
5	A'	1922	1735	134.13
6	A'	1622	1464	17.15
7	A'	1572	1419	39.26
8	A'	1484	1339	9.02
9	A'	1319	1190	32.90
10	A'	1113	1005	3.00
11	A'	823	743	13.17
12	A'	632	570	12.13
13	A'	512	462	30.45
14	A'	281	254	23.41
15	A"	3272	2953	2.52
16	A"	1642	1482	14.70
17	A"	1226	1107	6.74
18	A"	1054	951	0.30
19	A"	553	499	0.23
20	A"	201	182	25.73
21	A"	99	89	3.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.850	-0.696	0.000
C2	0.000	0.556	0.000
C3	1.481	0.325	0.000
O4	-0.370	-1.802	0.000
O5	-0.556	1.630	0.000
H6	-1.914	-0.498	0.000
H7	2.006	1.268	0.000
H8	1.764	-0.253	0.872
H9	1.764	-0.253	-0.872

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5135	2.5447	1.2055	2.3444	1.0825	3.4662	2.7907	2.7907
C2	1.5135		1.4991	2.3868	1.2091	2.1852	2.1286	2.1277	2.1277
C3	2.5447	1.4991		2.8190	2.4196	3.4935	1.0797	1.0839	1.0839
O4	1.2055	2.3868	2.8190		3.4367	2.0214	3.8817	2.7766	2.7766
O5	2.3444	1.2091	2.4196	3.4367		2.5241	2.5876	3.1128	3.1128
H6	1.0825	2.1852	3.4935	2.0214	2.5241		4.2995	3.7877	3.7877
H7	3.4662	2.1286	1.0797	3.8817	2.5876	4.2995		1.7705	1.7705
H8	2.7907	2.1277	1.0839	2.7766	3.1128	3.7877	1.7705		1.7446
H9	2.7907	2.1277	1.0839	2.7766	3.1128	3.7877	1.7705	1.7446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.275	C1	C2	O5	118.449
C2	C1	O4	122.357	C2	C1	H6	113.610
C2	C3	H7	110.197	C2	C3	H8	109.873
C2	C3	H9	109.873	C3	C2	O5	126.275
O4	C1	H6	124.033	H7	C3	H8	109.834
H7	C3	H9	109.834	H8	C3	H9	107.180

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

using model chemistry: HF/3-21G*

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	0.288
2	C	0.403
3	C	-0.666
4	O	-0.501
5	O	-0.524
6	H	0.242
7	H	0.253
8	H	0.252
9	H	0.252

	x	y	z	Total
	0.745	-0.083	0.000	0.750
CHELPG
AIM
ESP

	x	y	z
x	4.654	-0.647	0.000
y	-0.647	5.688	0.000
z	0.000	0.000	2.689

<r²>	110.510
(<r²>)^1/2	10.512

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

using model chemistry: HF/3-21G*

States and conformations

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