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	hartrees
Energy at 0K	-267.225629
Energy at 298.15K	-267.229661
HF Energy	-267.225629
Nuclear repulsion energy	159.762213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3046	6.31
2	A'	3040	2939	0.12
3	A'	2921	2824	97.18
4	A'	1810	1750	117.12
5	A'	1798	1738	106.44
6	A'	1458	1409	16.02
7	A'	1391	1344	39.68
8	A'	1354	1309	2.01
9	A'	1237	1196	23.41
10	A'	1008	975	2.71
11	A'	775	750	14.41
12	A'	571	552	13.95
13	A'	483	467	24.86
14	A'	247	239	15.96
15	A"	3096	2993	3.78
16	A"	1462	1413	11.53
17	A"	1078	1043	2.89
18	A"	907	877	0.58
19	A"	471	455	0.25
20	A"	134	129	15.53
21	A"	67	65	5.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.839	-0.735	0.000
C2	0.000	0.556	0.000
C3	1.496	0.401	0.000
O4	-0.359	-1.837	0.000
O5	-0.592	1.610	0.000
H6	-1.931	-0.541	0.000
H7	1.970	1.381	0.000
H8	1.812	-0.174	0.875
H9	1.812	-0.174	-0.875

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5396	2.5969	1.2021	2.3580	1.1094	3.5168	2.8475	2.8475
C2	1.5396		1.5042	2.4198	1.2087	2.2208	2.1356	2.1406	2.1406
C3	2.5969	1.5042		2.9071	2.4126	3.5544	1.0887	1.0937	1.0937
O4	1.2021	2.4198	2.9071		3.4549	2.0380	3.9726	2.8713	2.8713
O5	2.3580	1.2087	2.4126	3.4549		2.5336	2.5714	3.1187	3.1187
H6	1.1094	2.2208	3.5544	2.0380	2.5336		4.3486	3.8616	3.8616
H7	3.5168	2.1356	1.0887	3.9726	2.5714	4.3486		1.7917	1.7917
H8	2.8475	2.1406	1.0937	2.8713	3.1187	3.8616	1.7917		1.7500
H9	2.8475	2.1406	1.0937	2.8713	3.1187	3.8616	1.7917	1.7500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.114	C1	C2	O5	117.672
C2	C1	O4	123.441	C2	C1	H6	112.925
C2	C3	H7	109.868	C2	C3	H8	109.960
C2	C3	H9	109.960	C3	C2	O5	125.214
O4	C1	H6	123.635	H7	C3	H8	110.365
H7	C3	H9	110.365	H8	C3	H9	106.265

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

using model chemistry: B3LYP/6-311G**

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	0.149
2	C	0.132
3	C	-0.292
4	O	-0.247
5	O	-0.261
6	H	0.102
7	H	0.137
8	H	0.139
9	H	0.139

	x	y	z	Total
	0.948	-0.046	0.000	0.949
CHELPG
AIM
ESP

	x	y	z
x	6.242	-0.360	0.000
y	-0.360	6.544	0.000
z	0.000	0.000	3.573

<r²>	112.301
(<r²>)^1/2	10.597

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

using model chemistry: B3LYP/6-311G**

States and conformations

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