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	hartrees
Energy at 0K	-266.860507
Energy at 298.15K	-266.864347
HF Energy	-266.860507
Nuclear repulsion energy	158.871709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3080	4.01
2	A'	2987	2956	0.01
3	A'	2822	2793	104.11
4	A'	1762	1744	125.61
5	A'	1745	1727	44.92
6	A'	1400	1385	13.70
7	A'	1327	1313	41.41
8	A'	1309	1296	0.90
9	A'	1201	1189	21.29
10	A'	968	958	3.46
11	A'	763	755	14.05
12	A'	548	542	9.97
13	A'	457	453	21.23
14	A'	233	231	14.74
15	A"	3054	3022	0.83
16	A"	1406	1391	9.12
17	A"	1038	1027	2.74
18	A"	861	852	1.01
19	A"	449	444	0.08
20	A"	125	124	10.45
21	A"	42	41	5.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.839	-0.733	0.000
C2	0.000	0.561	0.000
C3	1.498	0.391	0.000
O4	-0.359	-1.847	0.000
O5	-0.593	1.627	0.000
H6	-1.943	-0.527	0.000
H7	1.994	1.369	0.000
H8	1.806	-0.200	0.879
H9	1.806	-0.200	-0.879

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5423	2.5932	1.2131	2.3726	1.1225	3.5282	2.8385	2.8385
C2	1.5423		1.5077	2.4344	1.2197	2.2267	2.1518	2.1482	2.1482
C3	2.5932	1.5077		2.9074	2.4291	3.5610	1.0974	1.1030	1.1030
O4	1.2131	2.4344	2.9074		3.4815	2.0618	3.9849	2.8590	2.8590
O5	2.3726	1.2197	2.4291	3.4815		2.5418	2.6000	3.1410	3.1410
H6	1.1225	2.2267	3.5610	2.0618	2.5418		4.3698	3.8647	3.8647
H7	3.5282	2.1518	1.0974	3.9849	2.6000	4.3698		1.8083	1.8083
H8	2.8385	2.1482	1.1030	2.8590	3.1410	3.8647	1.8083		1.7586
H9	2.8385	2.1482	1.1030	2.8590	3.1410	3.8647	1.8083	1.7586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.475	C1	C2	O5	117.941
C2	C1	O4	123.699	C2	C1	H6	112.396
C2	C3	H7	110.393	C2	C3	H8	109.772
C2	C3	H9	109.772	C3	C2	O5	125.584
O4	C1	H6	123.905	H7	C3	H8	110.536
H7	C3	H9	110.536	H8	C3	H9	105.731

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.048
2	C	0.290
3	C	-0.514
4	O	-0.186
5	O	-0.243
6	H	0.106
7	H	0.157
8	H	0.171
9	H	0.171

	x	y	z	Total
	1.005	-0.041	0.000	1.006
CHELPG
AIM
ESP

	x	y	z
x	6.460	-0.199	0.000
y	-0.199	6.698	0.000
z	0.000	0.000	3.715

<r²>	112.650
(<r²>)^1/2	10.614

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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