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	hartrees
Energy at 0K	-265.710661
Energy at 298.15K	-265.715014
HF Energy	-265.710661
Nuclear repulsion energy	161.622086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	2990	10.41
2	A'	3186	2894	1.47
3	A'	3157	2868	70.71
4	A'	2030	1844	7.02
5	A'	2000	1817	344.46
6	A'	1577	1433	14.83
7	A'	1528	1388	25.47
8	A'	1475	1340	8.10
9	A'	1363	1238	25.80
10	A'	1104	1003	4.69
11	A'	840	763	11.49
12	A'	625	568	16.94
13	A'	527	479	37.54
14	A'	269	245	19.19
15	A"	3247	2950	9.90
16	A"	1584	1439	9.98
17	A"	1190	1081	1.96
18	A"	1003	911	0.79
19	A"	518	470	2.12
20	A"	145	132	19.59
21	A"	108	98	10.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.842	-0.728	0.000
C2	0.000	0.550	0.000
C3	1.494	0.394	0.000
O4	-0.370	-1.808	0.000
O5	-0.575	1.585	0.000
H6	-1.920	-0.542	0.000
H7	1.957	1.371	0.000
H8	1.806	-0.171	0.872
H9	1.806	-0.171	-0.872

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5299	2.5917	1.1790	2.3278	1.0939	3.4987	2.8438	2.8438
C2	1.5299		1.5022	2.3860	1.1845	2.2092	2.1226	2.1314	2.1314
C3	2.5917	1.5022		2.8846	2.3876	3.5406	1.0809	1.0850	1.0850
O4	1.1790	2.3860	2.8846		3.3988	2.0014	3.9391	2.8593	2.8593
O5	2.3278	1.1845	2.3876	3.3988		2.5170	2.5418	3.0848	3.0848
H6	1.0939	2.2092	3.5406	2.0014	2.5170		4.3241	3.8456	3.8456
H7	3.4987	2.1226	1.0809	3.9391	2.5418	4.3241		1.7774	1.7774
H8	2.8438	2.1314	1.0850	2.8593	3.0848	3.8456	1.7774		1.7443
H9	2.8438	2.1314	1.0850	2.8593	3.0848	3.8456	1.7774	1.7443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.465	C1	C2	O5	117.534
C2	C1	O4	122.955	C2	C1	H6	113.667
C2	C3	H7	109.438	C2	C3	H8	109.893
C2	C3	H9	109.893	C3	C2	O5	125.001
O4	C1	H6	123.378	H7	C3	H8	110.294
H7	C3	H9	110.294	H8	C3	H9	107.001

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

using model chemistry: HF/6-311G**

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	0.252
2	C	0.212
3	C	-0.241
4	O	-0.346
5	O	-0.366
6	H	0.108
7	H	0.131
8	H	0.125
9	H	0.125

	x	y	z	Total
	0.856	-0.022	0.000	0.856
CHELPG
AIM
ESP

	x	y	z
x	5.459	-0.509	0.000
y	-0.509	6.125	0.000
z	0.000	0.000	3.412

<r²>	110.530
(<r²>)^1/2	10.513

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

using model chemistry: HF/6-311G**

States and conformations

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