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	hartrees
Energy at 0K	-267.006760
Energy at 298.15K	-267.010653
HF Energy	-267.006760
Nuclear repulsion energy	158.512281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3073	6.62
2	A'	3000	2948	0.33
3	A'	2886	2836	100.62
4	A'	1743	1713	142.88
5	A'	1726	1696	88.23
6	A'	1433	1408	16.01
7	A'	1362	1339	40.63
8	A'	1330	1307	1.86
9	A'	1207	1186	23.12
10	A'	987	970	2.46
11	A'	760	747	15.15
12	A'	551	541	14.00
13	A'	469	461	20.17
14	A'	246	242	15.65
15	A"	3066	3013	2.81
16	A"	1436	1412	11.32
17	A"	1040	1022	3.30
18	A"	872	857	0.15
19	A"	448	440	0.16
20	A"	103	101	11.46
21	A"	70	69	11.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.837	-0.743	0.000
C2	0.000	0.557	0.000
C3	1.500	0.417	0.000
O4	-0.347	-1.858	0.000
O5	-0.609	1.620	0.000
H6	-1.937	-0.561	0.000
H7	1.971	1.404	0.000
H8	1.819	-0.163	0.878
H9	1.819	-0.163	-0.878

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5470	2.6098	1.2178	2.3748	1.1149	3.5354	2.8577	2.8577
C2	1.5470		1.5067	2.4400	1.2252	2.2368	2.1452	2.1445	2.1445
C3	2.6098	1.5067		2.9303	2.4285	3.5738	1.0937	1.0994	1.0994
O4	1.2178	2.4400	2.9303		3.4882	2.0524	4.0016	2.8874	2.8874
O5	2.3748	1.2252	2.4285	3.4882		2.5536	2.5892	3.1380	3.1380
H6	1.1149	2.2368	3.5738	2.0524	2.5536		4.3744	3.8783	3.8783
H7	3.5354	2.1452	1.0937	4.0016	2.5892	4.3744		1.8024	1.8024
H8	2.8577	2.1445	1.0994	2.8874	3.1380	3.8783	1.8024		1.7562
H9	2.8577	2.1445	1.0994	2.8874	3.1380	3.8783	1.8024	1.7562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.877	C1	C2	O5	118.196
C2	C1	O4	123.886	C2	C1	H6	112.948
C2	C3	H7	109.710	C2	C3	H8	110.021
C2	C3	H9	110.021	C3	C2	O5	124.927
O4	C1	H6	123.166	H7	C3	H8	110.305
H7	C3	H9	110.305	H8	C3	H9	106.433

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

using model chemistry: B97D3/6-31+G**

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	0.127
2	C	0.314
3	C	-0.491
4	O	-0.309
5	O	-0.357
6	H	0.144
7	H	0.189
8	H	0.192
9	H	0.192

	x	y	z	Total
	1.118	-0.048	0.000	1.119
CHELPG
AIM
ESP

	x	y	z
x	7.050	-0.475	0.000
y	-0.475	7.731	0.000
z	0.000	0.000	4.111

<r²>	113.932
(<r²>)^1/2	10.674

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

using model chemistry: B97D3/6-31+G**

States and conformations

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