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	hartrees
Energy at 0K	-267.042761
Energy at 298.15K	-267.046771
HF Energy	-267.042761
Nuclear repulsion energy	159.683649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3055	4.34
2	A'	3072	2939	0.01
3	A'	2970	2842	91.42
4	A'	1840	1761	74.62
5	A'	1831	1751	122.08
6	A'	1479	1415	15.32
7	A'	1412	1351	42.72
8	A'	1370	1310	2.72
9	A'	1261	1207	24.18
10	A'	1018	974	4.17
11	A'	793	759	12.75
12	A'	573	548	11.70
13	A'	480	459	24.79
14	A'	244	234	16.77
15	A"	3139	3003	1.78
16	A"	1485	1420	11.58
17	A"	1079	1032	4.01
18	A"	908	869	0.80
19	A"	466	446	0.25
20	A"	132	126	14.84
21	A"	72	69	5.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.839	-0.730	0.000
C2	0.000	0.554	0.000
C3	1.493	0.394	0.000
O4	-0.356	-1.836	0.000
O5	-0.592	1.614	0.000
H6	-1.933	-0.540	0.000
H7	1.974	1.373	0.000
H8	1.808	-0.183	0.877
H9	1.808	-0.183	-0.877

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5334	2.5879	1.2076	2.3564	1.1103	3.5119	2.8411	2.8411
C2	1.5334		1.5014	2.4172	1.2138	2.2208	2.1375	2.1405	2.1405
C3	2.5879	1.5014		2.8971	2.4156	3.5504	1.0912	1.0961	1.0961
O4	1.2076	2.4172	2.8971		3.4585	2.0413	3.9664	2.8610	2.8610
O5	2.3564	1.2138	2.4156	3.4585		2.5369	2.5777	3.1240	3.1240
H6	1.1103	2.2208	3.5504	2.0413	2.5369		4.3501	3.8585	3.8585
H7	3.5119	2.1375	1.0912	3.9664	2.5777	4.3501		1.7941	1.7941
H8	2.8411	2.1405	1.0961	2.8610	3.1240	3.8585	1.7941		1.7539
H9	2.8411	2.1405	1.0961	2.8610	3.1240	3.8585	1.7941	1.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.020	C1	C2	O5	117.656
C2	C1	O4	123.295	C2	C1	H6	113.315
C2	C3	H7	110.060	C2	C3	H8	110.008
C2	C3	H9	110.008	C3	C2	O5	125.324
O4	C1	H6	123.390	H7	C3	H8	110.217
H7	C3	H9	110.217	H8	C3	H9	106.266

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

using model chemistry: B3PW91/6-31G*

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	0.169
2	C	0.394
3	C	-0.599
4	O	-0.355
5	O	-0.410
6	H	0.163
7	H	0.210
8	H	0.214
9	H	0.214

	x	y	z	Total
	0.967	-0.037	0.000	0.967
CHELPG
AIM
ESP

	x	y	z
x	5.753	-0.400	0.000
y	-0.400	6.318	0.000
z	0.000	0.000	3.284

<r²>	111.808
(<r²>)^1/2	10.574

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

using model chemistry: B3PW91/6-31G*

States and conformations

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