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	hartrees
Energy at 0K	-51.299136
Energy at 298.15K	-51.303080
HF Energy	-51.299136
Nuclear repulsion energy	85.133289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3050	10.50
2	A'	3033	2940	0.97
3	A'	2940	2850	95.40
4	A'	1771	1716	55.02
5	A'	1759	1705	176.12
6	A'	1469	1424	17.64
7	A'	1398	1356	31.26
8	A'	1351	1310	3.70
9	A'	1230	1192	25.58
10	A'	1002	972	2.50
11	A'	763	739	12.81
12	A'	558	541	13.79
13	A'	470	456	24.06
14	A'	238	231	15.73
15	A"	3094	3000	7.92
16	A"	1469	1424	10.90
17	A"	1062	1030	2.31
18	A"	898	871	0.02
19	A"	458	444	0.37
20	A"	124	120	16.79
21	A"	65	63	5.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.846	-0.745	0.000
C2	0.000	0.560	0.000
C3	1.511	0.413	0.000
O4	-0.357	-1.858	0.000
O5	-0.604	1.622	0.000
H6	-1.943	-0.560	0.000
H7	1.977	1.402	0.000
H8	1.833	-0.160	0.879
H9	1.833	-0.160	-0.879

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5555	2.6272	1.2160	2.3801	1.1122	3.5475	2.8798	2.8798
C2	1.5555		1.5184	2.4443	1.2225	2.2429	2.1492	2.1561	2.1561
C3	2.6272	1.5184		2.9415	2.4366	3.5893	1.0929	1.0976	1.0976
O4	1.2160	2.4443	2.9415		3.4896	2.0498	4.0099	2.9073	2.9073
O5	2.3801	1.2225	2.4366	3.4896		2.5607	2.5907	3.1443	3.1443
H6	1.1122	2.2429	3.5893	2.0498	2.5607		4.3842	3.8974	3.8974
H7	3.5475	2.1492	1.0929	4.0099	2.5907	4.3842		1.7982	1.7982
H8	2.8798	2.1561	1.0976	2.9073	3.1443	3.8974	1.7982		1.7585
H9	2.8798	2.1561	1.0976	2.9073	3.1443	3.8974	1.7982	1.7585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.447	C1	C2	O5	117.412
C2	C1	O4	123.289	C2	C1	H6	113.396
C2	C3	H7	109.704	C2	C3	H8	109.968
C2	C3	H9	109.968	C3	C2	O5	125.141
O4	C1	H6	123.315	H7	C3	H8	110.347
H7	C3	H9	110.347	H8	C3	H9	106.460

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	0.022
2	C	0.290
3	C	-0.606
4	O	-0.213
5	O	-0.227
6	H	0.139
7	H	0.202
8	H	0.196
9	H	0.196

	x	y	z	Total
	0.989	-0.031	0.000	0.989
CHELPG
AIM
ESP

	x	y	z
x	6.461	-0.418	0.000
y	-0.418	6.933	0.000
z	0.000	0.000	3.839

<r²>	92.987
(<r²>)^1/2	9.643

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)