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	hartrees
Energy at 0K	-266.770910
Energy at 298.15K
HF Energy	-265.739438
Nuclear repulsion energy	160.904818

Atom	x (Å)	y (Å)	z (Å)
C1	-0.838	-0.720	0.000
C2	0.000	0.549	0.000
C3	1.484	0.383	0.000
O4	-0.358	-1.820	0.000
O5	-0.579	1.606	0.000
H6	-1.918	-0.536	0.000
H7	1.961	1.354	0.000
H8	1.787	-0.190	0.872
H9	1.787	-0.190	-0.872

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5205	2.5705	1.2003	2.3400	1.0953	3.4837	2.8163	2.8163
C2	1.5205		1.4933	2.3957	1.2051	2.2031	2.1200	2.1214	2.1214
C3	2.5705	1.4933		2.8713	2.3982	3.5235	1.0820	1.0864	1.0864
O4	1.2003	2.3957	2.8713		3.4328	2.0206	3.9309	2.8312	2.8312
O5	2.3400	1.2051	2.3982	3.4328		2.5254	2.5526	3.0959	3.0959
H6	1.0953	2.2031	3.5235	2.0206	2.5254		4.3146	3.8217	3.8217
H7	3.4837	2.1200	1.0820	3.9309	2.5526	4.3146		1.7820	1.7820
H8	2.8163	2.1214	1.0864	2.8312	3.0959	3.8217	1.7820		1.7433
H9	2.8163	2.1214	1.0864	2.8312	3.0959	3.8217	1.7820	1.7433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.062	C1	C2	O5	117.839
C2	C1	O4	122.974	C2	C1	H6	113.760
C2	C3	H7	109.784	C2	C3	H8	109.633
C2	C3	H9	109.633	C3	C2	O5	125.099
O4	C1	H6	123.267	H7	C3	H8	110.522
H7	C3	H9	110.522	H8	C3	H9	106.696

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

using model chemistry: CCSD=FULL/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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All results from a given calculation for C3H4O2 (Methyl glyoxal)

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

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