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	hartrees
Energy at 0K	-267.179699
Energy at 298.15K	-267.183731
HF Energy	-267.179699
Nuclear repulsion energy	160.556551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3050	3.55
2	A'	3065	2936	0.09
3	A'	2959	2835	71.44
4	A'	1836	1759	122.81
5	A'	1820	1743	128.05
6	A'	1453	1392	16.72
7	A'	1394	1335	42.13
8	A'	1362	1305	1.38
9	A'	1259	1207	18.39
10	A'	1014	971	4.20
11	A'	795	762	13.24
12	A'	573	549	13.23
13	A'	484	464	26.01
14	A'	244	234	16.70
15	A"	3127	2996	1.01
16	A"	1458	1397	10.59
17	A"	1085	1040	3.87
18	A"	906	868	0.44
19	A"	468	448	0.38
20	A"	120	115	15.42
21	A"	72	69	8.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.830	-0.734	0.000
C2	0.000	0.552	0.000
C3	1.485	0.408	0.000
O4	-0.347	-1.830	0.000
O5	-0.598	1.598	0.000
H6	-1.921	-0.551	0.000
H7	1.955	1.387	0.000
H8	1.799	-0.168	0.872
H9	1.799	-0.168	-0.872

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5308	2.5819	1.1976	2.3438	1.1058	3.5010	2.8277	2.8277
C2	1.5308		1.4920	2.4071	1.2049	2.2148	2.1259	2.1248	2.1248
C3	2.5819	1.4920		2.8925	2.3987	3.5383	1.0856	1.0910	1.0910
O4	1.1976	2.4071	2.8925		3.4372	2.0281	3.9558	2.8515	2.8515
O5	2.3438	1.2049	2.3987	3.4372		2.5234	2.5617	3.1020	3.1020
H6	1.1058	2.2148	3.5383	2.0281	2.5234		4.3332	3.8400	3.8400
H7	3.5010	2.1259	1.0856	3.9558	2.5617	4.3332		1.7889	1.7889
H8	2.8277	2.1248	1.0910	2.8515	3.1020	3.8400	1.7889		1.7439
H9	2.8277	2.1248	1.0910	2.8515	3.1020	3.8400	1.7889	1.7439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.322	C1	C2	O5	117.406
C2	C1	O4	123.358	C2	C1	H6	113.297
C2	C3	H7	110.135	C2	C3	H8	109.718
C2	C3	H9	109.718	C3	C2	O5	125.272
O4	C1	H6	123.345	H7	C3	H8	110.542
H7	C3	H9	110.542	H8	C3	H9	106.109

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

using model chemistry: mPW1PW91/aug-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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Number	Element	Mulliken
1	C	0.099
2	C	0.560
3	C	-0.474
4	O	-0.581
5	O	-0.666
6	H	0.405
7	H	0.192
8	H	0.232
9	H	0.232

	x	y	z	Total
	1.068	-0.052	0.000	1.069
CHELPG
AIM
ESP

	x	y	z
x	7.065	-0.331	0.000
y	-0.331	7.504	0.000
z	0.000	0.000	4.534

<r²>	111.320
(<r²>)^1/2	10.551

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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