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	hartrees
Energy at 0K	-267.097453
Energy at 298.15K	-267.101482
HF Energy	-267.097453
Nuclear repulsion energy	160.399716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3055	3.68
2	A'	3074	2935	0.02
3	A'	2959	2825	81.89
4	A'	1858	1774	94.83
5	A'	1847	1763	109.27
6	A'	1453	1387	14.40
7	A'	1389	1326	41.90
8	A'	1364	1302	1.68
9	A'	1260	1203	20.40
10	A'	1011	965	4.58
11	A'	796	760	12.67
12	A'	575	549	10.86
13	A'	478	456	26.07
14	A'	242	231	16.40
15	A"	3147	3005	0.96
16	A"	1461	1394	9.68
17	A"	1088	1039	3.06
18	A"	907	866	1.17
19	A"	471	450	0.36
20	A"	136	130	14.17
21	A"	66	63	5.67

Atom	x (Å)	y (Å)	z (Å)
C1	-0.837	-0.726	0.000
C2	0.000	0.555	0.000
C3	1.489	0.387	0.000
O4	-0.359	-1.825	0.000
O5	-0.585	1.609	0.000
H6	-1.929	-0.529	0.000
H7	1.976	1.360	0.000
H8	1.795	-0.195	0.874
H9	1.795	-0.195	-0.874

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5306	2.5786	1.1988	2.3485	1.1092	3.5025	2.8242	2.8242
C2	1.5306		1.4983	2.4075	1.2048	2.2127	2.1338	2.1328	2.1328
C3	2.5786	1.4983		2.8824	2.4067	3.5382	1.0885	1.0935	1.0935
O4	1.1988	2.4075	2.8824		3.4415	2.0358	3.9497	2.8398	2.8398
O5	2.3485	1.2048	2.4067	3.4415		2.5253	2.5727	3.1111	3.1111
H6	1.1092	2.2127	3.5382	2.0358	2.5253		4.3379	3.8398	3.8398
H7	3.5025	2.1338	1.0885	3.9497	2.5727	4.3379		1.7926	1.7926
H8	2.8242	2.1328	1.0935	2.8398	3.1111	3.8398	1.7926		1.7481
H9	2.8242	2.1328	1.0935	2.8398	3.1111	3.8398	1.7926	1.7481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.706	C1	C2	O5	117.817
C2	C1	O4	123.330	C2	C1	H6	112.928
C2	C3	H7	110.141	C2	C3	H8	109.763
C2	C3	H9	109.763	C3	C2	O5	125.477
O4	C1	H6	123.742	H7	C3	H8	110.482
H7	C3	H9	110.482	H8	C3	H9	106.133

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.076
2	C	0.316
3	C	-0.551
4	O	-0.233
5	O	-0.289
6	H	0.134
7	H	0.176
8	H	0.186
9	H	0.186

	x	y	z	Total
	0.943	-0.042	0.000	0.944
CHELPG
AIM
ESP

	x	y	z
x	6.045	-0.268	0.000
y	-0.268	6.422	0.000
z	0.000	0.000	3.645

<r²>	110.873
(<r²>)^1/2	10.530

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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