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	hartrees
Energy at 0K	-267.252919
Energy at 298.15K	-267.256960
HF Energy	-267.252919
Nuclear repulsion energy	159.993981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3045	5.22
2	A'	3041	2939	0.03
3	A'	2927	2829	85.96
4	A'	1805	1745	122.45
5	A'	1789	1729	100.46
6	A'	1457	1409	15.43
7	A'	1393	1347	36.28
8	A'	1360	1314	1.45
9	A'	1242	1200	22.39
10	A'	1012	978	2.68
11	A'	777	751	14.97
12	A'	569	550	14.64
13	A'	483	467	24.56
14	A'	247	239	15.93
15	A"	3093	2990	2.48
16	A"	1462	1413	9.65
17	A"	1082	1046	2.88
18	A"	909	879	0.46
19	A"	468	452	0.40
20	A"	126	121	13.55
21	A"	76	74	8.50

Atom	x (Å)	y (Å)	z (Å)
C1	-0.835	-0.737	0.000
C2	0.000	0.553	0.000
C3	1.493	0.409	0.000
O4	-0.354	-1.838	0.000
O5	-0.597	1.604	0.000
H6	-1.925	-0.547	0.000
H7	1.960	1.390	0.000
H8	1.811	-0.164	0.873
H9	1.811	-0.164	-0.873

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5360	2.5944	1.2013	2.3525	1.1066	3.5116	2.8441	2.8441
C2	1.5360		1.4998	2.4165	1.2085	2.2170	2.1311	2.1342	2.1342
C3	2.5944	1.4998		2.9087	2.4068	3.5491	1.0862	1.0916	1.0916
O4	1.2013	2.4165	2.9087		3.4499	2.0328	3.9715	2.8724	2.8724
O5	2.3525	1.2085	2.4068	3.4499		2.5281	2.5652	3.1117	3.1117
H6	1.1066	2.2170	3.5491	2.0328	2.5281		4.3409	3.8555	3.8555
H7	3.5116	2.1311	1.0862	3.9715	2.5652	4.3409		1.7886	1.7886
H8	2.8441	2.1342	1.0916	2.8724	3.1117	3.8555	1.7886		1.7456
H9	2.8441	2.1342	1.0916	2.8724	3.1117	3.8555	1.7886	1.7456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.427	C1	C2	O5	117.502
C2	C1	O4	123.506	C2	C1	H6	113.060
C2	C3	H7	109.961	C2	C3	H8	109.891
C2	C3	H9	109.891	C3	C2	O5	125.071
O4	C1	H6	123.433	H7	C3	H8	110.425
H7	C3	H9	110.425	H8	C3	H9	106.183

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

using model chemistry: B3LYP/cc-pVTZ

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	0.110
2	C	0.188
3	C	-0.281
4	O	-0.218
5	O	-0.233
6	H	0.085
7	H	0.120
8	H	0.114
9	H	0.114

	x	y	z	Total
	1.008	-0.029	0.000	1.008
CHELPG
AIM
ESP

	x	y	z
x	6.656	-0.298	0.000
y	-0.298	6.954	0.000
z	0.000	0.000	4.024

<r²>	112.105
(<r²>)^1/2	10.588

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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