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	hartrees
Energy at 0K	-267.062708
Energy at 298.15K	-267.066725
HF Energy	-267.062708
Nuclear repulsion energy	159.731557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3076	3.06
2	A'	3058	2951	0.14
3	A'	2933	2830	93.99
4	A'	1832	1768	76.48
5	A'	1822	1758	141.15
6	A'	1421	1371	15.80
7	A'	1369	1321	43.39
8	A'	1338	1291	1.49
9	A'	1250	1206	17.87
10	A'	999	964	4.23
11	A'	795	767	12.86
12	A'	572	552	11.25
13	A'	479	463	24.91
14	A'	244	236	15.90
15	A"	3135	3025	0.84
16	A"	1428	1378	11.07
17	A"	1072	1035	3.16
18	A"	895	863	1.47
19	A"	471	454	0.11
20	A"	139	134	12.87
21	A"	59	57	5.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.837	-0.730	0.000
C2	0.000	0.554	0.000
C3	1.491	0.393	0.000
O4	-0.356	-1.835	0.000
O5	-0.590	1.614	0.000
H6	-1.938	-0.531	0.000
H7	1.978	1.375	0.000
H8	1.803	-0.191	0.880
H9	1.803	-0.191	-0.880

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5329	2.5845	1.2058	2.3564	1.1189	3.5151	2.8346	2.8346
C2	1.5329		1.4994	2.4158	1.2126	2.2217	2.1415	2.1404	2.1404
C3	2.5845	1.4994		2.8936	2.4125	3.5514	1.0965	1.1016	1.1016
O4	1.2058	2.4158	2.8936		3.4568	2.0508	3.9689	2.8524	2.8524
O5	2.3564	1.2126	2.4125	3.4568		2.5334	2.5791	3.1241	3.1241
H6	1.1189	2.2217	3.5514	2.0508	2.5334		4.3557	3.8585	3.8585
H7	3.5151	2.1415	1.0965	3.9689	2.5791	4.3557		1.8054	1.8054
H8	2.8346	2.1404	1.1016	2.8524	3.1241	3.8585	1.8054		1.7602
H9	2.8346	2.1404	1.1016	2.8524	3.1241	3.8585	1.8054	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.923	C1	C2	O5	117.773
C2	C1	O4	123.353	C2	C1	H6	112.881
C2	C3	H7	110.200	C2	C3	H8	109.812
C2	C3	H9	109.812	C3	C2	O5	125.304
O4	C1	H6	123.767	H7	C3	H8	110.439
H7	C3	H9	110.439	H8	C3	H9	106.060

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

using model chemistry: B3PW91/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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Number	Element	Mulliken
1	C	0.165
2	C	-0.014
3	C	-0.061
4	O	-0.171
5	O	-0.182
6	H	0.031
7	H	0.068
8	H	0.082
9	H	0.082

	x	y	z	Total
	0.973	-0.056	0.000	0.975
CHELPG
AIM
ESP

	x	y	z
x	6.116	-0.332	0.000
y	-0.332	6.328	0.000
z	0.000	0.000	3.404

<r²>	111.725
(<r²>)^1/2	10.570

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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