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	hartrees
Energy at 0K	-50.033925
Energy at 298.15K	-50.038236
HF Energy	-50.033925
Nuclear repulsion energy	85.432407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3360	3029	20.51
2	A'	3308	2982	50.01
3	A'	3240	2920	6.96
4	A'	1908	1719	10.15
5	A'	1856	1673	257.16
6	A'	1603	1445	24.20
7	A'	1566	1412	23.13
8	A'	1467	1322	7.85
9	A'	1395	1257	24.99
10	A'	1134	1022	5.17
11	A'	856	771	8.34
12	A'	628	566	14.77
13	A'	518	467	42.84
14	A'	264	238	23.66
15	A"	3322	2995	24.62
16	A"	1607	1448	17.75
17	A"	1193	1076	5.23
18	A"	1013	913	0.45
19	A"	520	469	1.03
20	A"	145	131	34.66
21	A"	95	86	10.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.851	-0.731	0.000
C2	0.000	0.545	0.000
C3	1.508	0.408	0.000
O4	-0.354	-1.849	0.000
O5	-0.601	1.618	0.000
H6	-1.928	-0.568	0.000
H7	1.961	1.393	0.000
H8	1.833	-0.151	0.875
H9	1.833	-0.151	-0.875

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5338	2.6198	1.2232	2.3620	1.0885	3.5240	2.8826	2.8826
C2	1.5338		1.5144	2.4195	1.2297	2.2256	2.1363	2.1474	2.1474
C3	2.6198	1.5144		2.9257	2.4315	3.5715	1.0843	1.0880	1.0880
O4	1.2232	2.4195	2.9257		3.4751	2.0286	3.9834	2.9040	2.9040
O5	2.3620	1.2297	2.4315	3.4751		2.5567	2.5714	3.1337	3.1337
H6	1.0885	2.2256	3.5715	2.0286	2.5567		4.3547	3.8838	3.8838
H7	3.5240	2.1363	1.0843	3.9834	2.5714	4.3547		1.7794	1.7794
H8	2.8826	2.1474	1.0880	2.9040	3.1337	3.8838	1.7794		1.7502
H9	2.8826	2.1474	1.0880	2.9040	3.1337	3.8838	1.7794	1.7502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.518	C1	C2	O5	117.036
C2	C1	O4	122.311	C2	C1	H6	115.095
C2	C3	H7	109.475	C2	C3	H8	110.131
C2	C3	H9	110.131	C3	C2	O5	124.446
O4	C1	H6	122.594	H7	C3	H8	109.995
H7	C3	H9	109.995	H8	C3	H9	107.087

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

using model chemistry: HF/CEP-31G

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	-0.032
2	C	0.028
3	C	-0.289
4	O	-0.172
5	O	-0.166
6	H	0.187
7	H	0.167
8	H	0.138
9	H	0.138

	x	y	z	Total
	0.915	0.002	0.000	0.915
CHELPG
AIM
ESP

	x	y	z
x	4.873	-0.907	0.000
y	-0.907	6.411	0.000
z	0.000	0.000	3.087

<r²>	93.150
(<r²>)^1/2	9.651

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

using model chemistry: HF/CEP-31G

States and conformations

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