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	hartrees
Energy at 0K	-263.356599
Energy at 298.15K	-263.360227
HF Energy	-263.356599
Nuclear repulsion energy	155.772954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3132	1.04
2	A'	3357	2961	2.62
3	A'	3243	2860	28.81
4	A'	1863	1643	11.16
5	A'	1846	1628	12.65
6	A'	1660	1465	8.22
7	A'	1541	1360	11.24
8	A'	1432	1263	16.70
9	A'	1278	1128	35.83
10	A'	1072	946	4.28
11	A'	806	711	5.94
12	A'	580	512	4.86
13	A'	462	407	11.91
14	A'	219	193	6.06
15	A"	3522	3107	0.84
16	A"	1660	1464	6.53
17	A"	1112	981	6.33
18	A"	908	801	0.44
19	A"	459	405	0.17
20	A"	134	118	5.72
21	A"	25	22	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.880	-0.721	0.000
C2	0.000	0.577	0.000
C3	1.526	0.328	0.000
O4	-0.412	-1.877	0.000
O5	-0.535	1.706	0.000
H6	-1.981	-0.499	0.000
H7	2.069	1.280	0.000
H8	1.807	-0.256	0.888
H9	1.807	-0.256	-0.888

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5679	2.6244	1.2469	2.4514	1.1235	3.5641	2.8676	2.8676
C2	1.5679		1.5459	2.4876	1.2497	2.2547	2.1856	2.1783	2.1783
C3	2.6244	1.5459		2.9348	2.4794	3.6033	1.0966	1.0989	1.0989
O4	1.2469	2.4876	2.9348		3.5848	2.0884	4.0151	2.8875	2.8875
O5	2.4514	1.2497	2.4794	3.5848		2.6372	2.6391	3.1812	3.1812
H6	1.1235	2.2547	3.6033	2.0884	2.6372		4.4243	3.8984	3.8984
H7	3.5641	2.1856	1.0966	4.0151	2.6391	4.4243		1.7932	1.7932
H8	2.8676	2.1783	1.0989	2.8875	3.1812	3.8984	1.7932		1.7759
H9	2.8676	2.1783	1.0989	2.8875	3.1812	3.8984	1.7932	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.875	C1	C2	O5	120.500
C2	C1	O4	123.799	C2	C1	H6	112.757
C2	C3	H7	110.443	C2	C3	H8	109.741
C2	C3	H9	109.741	C3	C2	O5	124.625
O4	C1	H6	123.444	H7	C3	H8	109.526
H7	C3	H9	109.526	H8	C3	H9	107.817

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

using model chemistry: PBE1PBE/STO-3G

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	0.139
3	C	-0.258
4	O	-0.151
5	O	-0.162
6	H	0.076
7	H	0.096
8	H	0.098
9	H	0.098

	x	y	z	Total
	0.480	-0.054	0.000	0.483
CHELPG
AIM
ESP

	x	y	z
x	3.063	-0.303	0.000
y	-0.303	4.069	0.000
z	0.000	0.000	1.475

<r²>	114.855
(<r²>)^1/2	10.717

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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