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	hartrees
Energy at 0K	-266.506287
Energy at 298.15K	-266.510386
HF Energy	-265.676215
Nuclear repulsion energy	158.662088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3075	5.85
2	A'	3053	2958	0.67
3	A'	3001	2907	62.86
4	A'	1786	1730	7.14
5	A'	1763	1708	198.58
6	A'	1452	1407	13.34
7	A'	1397	1353	24.43
8	A'	1353	1311	2.15
9	A'	1274	1234	15.55
10	A'	1015	983	3.08
11	A'	799	774	10.72
12	A'	572	554	11.92
13	A'	481	466	27.42
14	A'	246	238	16.14
15	A"	3128	3030	4.44
16	A"	1460	1414	7.88
17	A"	1070	1037	2.22
18	A"	905	877	0.03
19	A"	463	448	0.95
20	A"	131	127	6.51
21	A"	102	99	18.39

Atom	x (Å)	y (Å)	z (Å)
C1	-0.848	-0.733	0.000
C2	0.000	0.554	0.000
C3	1.504	0.397	0.000
O4	-0.357	-1.847	0.000
O5	-0.593	1.624	0.000
H6	-1.947	-0.551	0.000
H7	1.978	1.389	0.000
H8	1.814	-0.182	0.887
H9	1.814	-0.182	-0.887

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5416	2.6094	1.2174	2.3705	1.1145	3.5338	2.8597	2.8597
C2	1.5416		1.5122	2.4277	1.2227	2.2390	2.1468	2.1495	2.1495
C3	2.6094	1.5122		2.9152	2.4293	3.5791	1.0990	1.1035	1.1035
O4	1.2174	2.4277	2.9152		3.4787	2.0521	3.9900	2.8760	2.8760
O5	2.3705	1.2227	2.4293	3.4787		2.5616	2.5817	3.1372	3.1372
H6	1.1145	2.2390	3.5791	2.0521	2.5616		4.3783	3.8824	3.8824
H7	3.5338	2.1468	1.0990	3.9900	2.5817	4.3783		1.8110	1.8110
H8	2.8597	2.1495	1.1035	2.8760	3.1372	3.8824	1.8110		1.7731
H9	2.8597	2.1495	1.1035	2.8760	3.1372	3.8824	1.8110	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.400	C1	C2	O5	117.621
C2	C1	O4	122.831	C2	C1	H6	113.943
C2	C3	H7	109.584	C2	C3	H8	109.533
C2	C3	H9	109.533	C3	C2	O5	124.979
O4	C1	H6	123.226	H7	C3	H8	110.620
H7	C3	H9	110.620	H8	C3	H9	106.908

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

using model chemistry: QCISD/aug-cc-pVDZ

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

using model chemistry: QCISD/aug-cc-pVDZ

States and conformations

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