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	hartrees
Energy at 0K	-51.208944
Energy at 298.15K	-51.212967
HF Energy	-51.208944
Nuclear repulsion energy	84.378614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3060	10.38
2	A'	3009	2932	0.70
3	A'	2988	2912	67.89
4	A'	1666	1624	9.99
5	A'	1652	1610	153.95
6	A'	1481	1443	26.61
7	A'	1425	1389	39.71
8	A'	1350	1316	2.30
9	A'	1252	1220	24.78
10	A'	1022	996	2.64
11	A'	778	758	12.20
12	A'	570	555	11.78
13	A'	473	461	25.86
14	A'	242	236	18.16
15	A"	3084	3006	8.88
16	A"	1481	1443	15.42
17	A"	1075	1048	4.92
18	A"	915	892	0.21
19	A"	471	459	0.02
20	A"	137	133	22.14
21	A"	58	57	5.97

Atom	x (Å)	y (Å)	z (Å)
C1	-0.848	-0.740	0.000
C2	0.000	0.550	0.000
C3	1.511	0.418	0.000
O4	-0.342	-1.882	0.000
O5	-0.620	1.643	0.000
H6	-1.940	-0.569	0.000
H7	1.969	1.410	0.000
H8	1.842	-0.150	0.879
H9	1.842	-0.150	-0.879

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5443	2.6286	1.2484	2.3947	1.1054	3.5442	2.8913	2.8913
C2	1.5443		1.5172	2.4557	1.2568	2.2396	2.1488	2.1582	2.1582
C3	2.6286	1.5172		2.9534	2.4587	3.5898	1.0923	1.0979	1.0979
O4	1.2484	2.4557	2.9534		3.5359	2.0684	4.0217	2.9224	2.9224
O5	2.3947	1.2568	2.4587	3.5359		2.5760	2.6000	3.1709	3.1709
H6	1.1054	2.2396	3.5898	2.0684	2.5760		4.3816	3.9058	3.9058
H7	3.5442	2.1488	1.0923	4.0217	2.6000	4.3816		1.7952	1.7952
H8	2.8913	2.1582	1.0979	2.9224	3.1709	3.9058	1.7952		1.7580
H9	2.8913	2.1582	1.0979	2.9224	3.1709	3.9058	1.7952	1.7580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.311	C1	C2	O5	117.127
C2	C1	O4	122.765	C2	C1	H6	114.372
C2	C3	H7	109.790	C2	C3	H8	110.209
C2	C3	H9	110.209	C3	C2	O5	124.562
O4	C1	H6	122.864	H7	C3	H8	110.100
H7	C3	H9	110.100	H8	C3	H9	106.382

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

using model chemistry: B3LYP/CEP-121G

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	-0.057
2	C	0.143
3	C	-0.571
4	O	-0.109
5	O	-0.113
6	H	0.135
7	H	0.192
8	H	0.190
9	H	0.190

	x	y	z	Total
	1.073	-0.045	0.000	1.074
CHELPG
AIM
ESP

	x	y	z
x	6.114	-0.663	0.000
y	-0.663	7.088	0.000
z	0.000	0.000	3.647

<r²>	94.454
(<r²>)^1/2	9.719

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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