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	hartrees
Energy at 0K	-50.167968
Energy at 298.15K	-50.172261
HF Energy	-50.167968
Nuclear repulsion energy	85.988813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3352	3010	20.64
2	A'	3247	2915	33.62
3	A'	3244	2913	51.91
4	A'	2034	1826	10.66
5	A'	1993	1790	385.08
6	A'	1589	1427	14.43
7	A'	1546	1388	15.36
8	A'	1468	1318	9.35
9	A'	1372	1232	29.27
10	A'	1107	994	4.68
11	A'	845	759	8.83
12	A'	617	554	15.12
13	A'	514	461	39.37
14	A'	259	233	19.65
15	A"	3317	2978	21.35
16	A"	1597	1434	9.64
17	A"	1183	1062	2.27
18	A"	1003	901	0.03
19	A"	512	459	2.31
20	A"	141	126	16.56
21	A"	113	102	18.45

Atom	x (Å)	y (Å)	z (Å)
C1	-0.851	-0.736	0.000
C2	0.000	0.555	0.000
C3	1.510	0.401	0.000
O4	-0.367	-1.830	0.000
O5	-0.588	1.603	0.000
H6	-1.934	-0.557	0.000
H7	1.973	1.385	0.000
H8	1.822	-0.165	0.878
H9	1.822	-0.165	-0.878

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5461	2.6209	1.1964	2.3535	1.0978	3.5311	2.8708	2.8708
C2	1.5461		1.5183	2.4132	1.2016	2.2305	2.1400	2.1468	2.1468
C3	2.6209	1.5183		2.9162	2.4182	3.5750	1.0865	1.0899	1.0899
O4	1.1964	2.4132	2.9162		3.4401	2.0192	3.9760	2.8873	2.8873
O5	2.3535	1.2016	2.4182	3.4401		2.5442	2.5700	3.1152	3.1152
H6	1.0978	2.2305	3.5750	2.0192	2.5442		4.3621	3.8771	3.8771
H7	3.5311	2.1400	1.0865	3.9760	2.5700	4.3621		1.7871	1.7871
H8	2.8708	2.1468	1.0899	2.8873	3.1152	3.8771	1.7871		1.7555
H9	2.8708	2.1468	1.0899	2.8873	3.1152	3.8771	1.7871	1.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.579	C1	C2	O5	117.305
C2	C1	O4	122.758	C2	C1	H6	113.975
C2	C3	H7	109.362	C2	C3	H8	109.697
C2	C3	H9	109.697	C3	C2	O5	125.116
O4	C1	H6	123.267	H7	C3	H8	110.388
H7	C3	H9	110.388	H8	C3	H9	107.283

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	-0.067
2	C	0.053
3	C	-0.288
4	O	-0.148
5	O	-0.158
6	H	0.177
7	H	0.166
8	H	0.132
9	H	0.132

	x	y	z	Total
	0.831	0.020	0.000	0.831
CHELPG
AIM
ESP

	x	y	z
x	5.185	-0.580	0.000
y	-0.580	6.143	0.000
z	0.000	0.000	3.326

<r²>	91.783
(<r²>)^1/2	9.580

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)