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	hartrees
Energy at 0K	-267.089265
Energy at 298.15K	-267.093171
HF Energy	-267.089265
Nuclear repulsion energy	159.235876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	3063	7.24
2	A'	2985	2946	0.10
3	A'	2841	2804	104.50
4	A'	1748	1725	153.79
5	A'	1727	1705	77.99
6	A'	1428	1410	15.74
7	A'	1356	1338	36.38
8	A'	1328	1311	1.53
9	A'	1199	1184	23.37
10	A'	984	971	2.54
11	A'	754	744	15.88
12	A'	550	542	15.31
13	A'	469	463	19.83
14	A'	246	243	15.22
15	A"	3042	3002	2.97
16	A"	1431	1412	9.60
17	A"	1046	1032	2.76
18	A"	871	860	0.31
19	A"	448	442	0.34
20	A"	105	104	7.20
21	A"	69	69	14.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.836	-0.742	0.000
C2	0.000	0.560	0.000
C3	1.496	0.410	0.000
O4	-0.352	-1.848	0.000
O5	-0.600	1.615	0.000
H6	-1.934	-0.553	0.000
H7	1.974	1.390	0.000
H8	1.809	-0.170	0.875
H9	1.809	-0.170	-0.875

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5469	2.6011	1.2068	2.3691	1.1142	3.5271	2.8439	2.8439
C2	1.5469		1.5035	2.4331	1.2144	2.2311	2.1414	2.1381	2.1381
C3	2.6011	1.5035		2.9184	2.4179	3.5627	1.0900	1.0959	1.0959
O4	1.2068	2.4331	2.9184		3.4719	2.0437	3.9871	2.8726	2.8726
O5	2.3691	1.2144	2.4179	3.4719		2.5456	2.5838	3.1240	3.1240
H6	1.1142	2.2311	3.5627	2.0437	2.5456		4.3641	3.8628	3.8628
H7	3.5271	2.1414	1.0900	3.9871	2.5838	4.3641		1.7968	1.7968
H8	2.8439	2.1381	1.0959	2.8726	3.1240	3.8628	1.7968		1.7499
H9	2.8439	2.1381	1.0959	2.8726	3.1240	3.8628	1.7968	1.7499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.750	C1	C2	O5	118.302
C2	C1	O4	123.937	C2	C1	H6	112.857
C2	C3	H7	109.802	C2	C3	H8	109.937
C2	C3	H9	109.937	C3	C2	O5	124.948
O4	C1	H6	123.206	H7	C3	H8	110.367
H7	C3	H9	110.367	H8	C3	H9	106.378

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.409
2	C	0.402
3	C	-0.125
4	O	-0.581
5	O	-0.651
6	H	0.118
7	H	0.131
8	H	0.149
9	H	0.149

	x	y	z	Total
	1.108	-0.054	0.000	1.110
CHELPG
AIM
ESP

	x	y	z
x	7.507	-0.282	0.000
y	-0.282	7.862	0.000
z	0.000	0.000	4.606

<r²>	113.083
(<r²>)^1/2	10.634

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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