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	hartrees
Energy at 0K	-267.116690
Energy at 298.15K	-267.120732
HF Energy	-267.116690
Nuclear repulsion energy	159.980688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3068	4.04
2	A'	3069	2941	0.04
3	A'	2976	2852	70.60
4	A'	1829	1752	100.03
5	A'	1815	1739	146.49
6	A'	1430	1371	16.01
7	A'	1379	1322	44.15
8	A'	1349	1293	1.39
9	A'	1262	1209	14.08
10	A'	1006	964	4.56
11	A'	803	769	12.19
12	A'	573	550	12.35
13	A'	483	463	27.03
14	A'	244	234	17.18
15	A"	3143	3012	1.46
16	A"	1437	1377	10.33
17	A"	1074	1029	3.65
18	A"	897	859	0.43
19	A"	470	450	0.35
20	A"	122	117	13.23
21	A"	78	75	11.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.832	-0.735	0.000
C2	0.000	0.551	0.000
C3	1.489	0.412	0.000
O4	-0.344	-1.836	0.000
O5	-0.603	1.602	0.000
H6	-1.930	-0.554	0.000
H7	1.956	1.399	0.000
H8	1.805	-0.167	0.878
H9	1.805	-0.167	-0.878

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5317	2.5888	1.2044	2.3483	1.1124	3.5115	2.8369	2.8369
C2	1.5317		1.4950	2.4117	1.2117	2.2236	2.1323	2.1314	2.1314
C3	2.5888	1.4950		2.9006	2.4062	3.5522	1.0924	1.0980	1.0980
O4	1.2044	2.4117	2.9006		3.4479	2.0392	3.9699	2.8594	2.8594
O5	2.3483	1.2117	2.4062	3.4479		2.5316	2.5670	3.1137	3.1137
H6	1.1124	2.2236	3.5522	2.0392	2.5316		4.3492	3.8559	3.8559
H7	3.5115	2.1323	1.0924	3.9699	2.5670	4.3492		1.8016	1.8016
H8	2.8369	2.1314	1.0980	2.8594	3.1137	3.8559	1.8016		1.7560
H9	2.8369	2.1314	1.0980	2.8594	3.1137	3.8559	1.8016	1.7560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.581	C1	C2	O5	117.258
C2	C1	O4	123.184	C2	C1	H6	113.538
C2	C3	H7	110.016	C2	C3	H8	109.614
C2	C3	H9	109.614	C3	C2	O5	125.161
O4	C1	H6	123.278	H7	C3	H8	110.670
H7	C3	H9	110.670	H8	C3	H9	106.183

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

using model chemistry: mPW1PW91/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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Number	Element	Mulliken
1	C	0.791
2	C	0.203
3	C	0.344
4	O	-0.522
5	O	-0.567
6	H	-0.148
7	H	-0.139
8	H	0.020
9	H	0.020

	x	y	z	Total
	1.073	-0.048	0.000	1.074
CHELPG
AIM
ESP

	x	y	z
x	7.069	-0.357	0.000
y	-0.357	7.556	0.000
z	0.000	0.000	4.511

<r²>	111.948
(<r²>)^1/2	10.581

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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