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	hartrees
Energy at 0K	-263.580370
Energy at 298.15K	-263.584012
HF Energy	-263.580370
Nuclear repulsion energy	155.628622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3116	0.92
2	A'	3352	2946	2.45
3	A'	3238	2846	29.12
4	A'	1856	1631	10.95
5	A'	1840	1617	12.83
6	A'	1661	1460	8.08
7	A'	1542	1355	10.41
8	A'	1432	1258	17.23
9	A'	1274	1120	36.11
10	A'	1072	942	4.02
11	A'	801	704	5.97
12	A'	579	509	5.05
13	A'	461	406	12.00
14	A'	220	193	6.04
15	A"	3517	3091	0.71
16	A"	1661	1460	6.34
17	A"	1111	977	6.14
18	A"	907	797	0.47
19	A"	458	403	0.15
20	A"	132	116	5.76
21	A"	37	32	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.880	-0.723	0.000
C2	0.000	0.577	0.000
C3	1.528	0.332	0.000
O4	-0.412	-1.880	0.000
O5	-0.538	1.705	0.000
H6	-1.982	-0.502	0.000
H7	2.068	1.287	0.000
H8	1.812	-0.250	0.888
H9	1.812	-0.250	-0.888

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5699	2.6295	1.2475	2.4529	1.1236	3.5684	2.8737	2.8737
C2	1.5699		1.5478	2.4908	1.2503	2.2562	2.1868	2.1803	2.1803
C3	2.6295	1.5478		2.9424	2.4809	3.6077	1.0967	1.0989	1.0989
O4	1.2475	2.4908	2.9424		3.5875	2.0885	4.0223	2.8967	2.8967
O5	2.4529	1.2503	2.4809	3.5875		2.6377	2.6395	3.1829	3.1829
H6	1.1236	2.2562	3.6077	2.0885	2.6377		4.4273	3.9039	3.9039
H7	3.5684	2.1868	1.0967	4.0223	2.6395	4.4273		1.7931	1.7931
H8	2.8737	2.1803	1.0989	2.8967	3.1829	3.9039	1.7931		1.7764
H9	2.8737	2.1803	1.0989	2.8967	3.1829	3.9039	1.7931	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.003	C1	C2	O5	120.433
C2	C1	O4	123.872	C2	C1	H6	112.729
C2	C3	H7	110.404	C2	C3	H8	109.765
C2	C3	H9	109.765	C3	C2	O5	124.564
O4	C1	H6	123.399	H7	C3	H8	109.507
H7	C3	H9	109.507	H8	C3	H9	107.849

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

using model chemistry: mPW1PW91/STO-3G

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	0.066
2	C	0.141
3	C	-0.255
4	O	-0.154
5	O	-0.164
6	H	0.075
7	H	0.095
8	H	0.097
9	H	0.097

	x	y	z	Total
	0.482	-0.049	0.000	0.485
CHELPG
AIM
ESP

	x	y	z
x	3.084	-0.299	0.000
y	-0.299	4.084	0.000
z	0.000	0.000	1.481

<r²>	115.104
(<r²>)^1/2	10.729

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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