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	hartrees
Energy at 0K	-266.941815
Energy at 298.15K	-266.945688
HF Energy	-266.941815
Nuclear repulsion energy	158.875717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	3067	3.85
2	A'	2981	2947	0.12
3	A'	2836	2804	95.90
4	A'	1742	1722	138.45
5	A'	1720	1701	68.82
6	A'	1406	1390	16.61
7	A'	1338	1323	49.36
8	A'	1315	1300	0.69
9	A'	1198	1185	22.16
10	A'	972	961	3.10
11	A'	760	752	15.11
12	A'	549	543	12.95
13	A'	468	463	19.29
14	A'	240	238	15.06
15	A"	3040	3006	1.08
16	A"	1406	1391	13.04
17	A"	1030	1018	3.17
18	A"	860	850	0.20
19	A"	449	444	0.05
20	A"	109	108	13.08
21	A"	58	58	7.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.833	-0.743	0.000
C2	0.000	0.558	0.000
C3	1.495	0.416	0.000
O4	-0.347	-1.854	0.000
O5	-0.608	1.617	0.000
H6	-1.936	-0.555	0.000
H7	1.969	1.403	0.000
H8	1.816	-0.166	0.878
H9	1.816	-0.166	-0.878

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5448	2.5999	1.2129	2.3705	1.1188	3.5294	2.8496	2.8496
C2	1.5448		1.5014	2.4371	1.2208	2.2328	2.1429	2.1432	2.1432
C3	2.5999	1.5014		2.9229	2.4214	3.5649	1.0952	1.1013	1.1013
O4	1.2129	2.4371	2.9229		3.4808	2.0525	3.9966	2.8807	2.8807
O5	2.3705	1.2208	2.4214	3.4808		2.5453	2.5863	3.1346	3.1346
H6	1.1188	2.2328	3.5649	2.0525	2.5453		4.3683	3.8726	3.8726
H7	3.5294	2.1429	1.0952	3.9966	2.5863	4.3683		1.8043	1.8043
H8	2.8496	2.1432	1.1013	2.8807	3.1346	3.8726	1.8043		1.7561
H9	2.8496	2.1432	1.1013	2.8807	3.1346	3.8726	1.8043	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.182	C1	C2	O5	117.508
C2	C1	O4	123.753	C2	C1	H6	112.943
C2	C3	H7	110.254	C2	C3	H8	109.917
C2	C3	H9	109.917	C3	C2	O5	125.309
O4	C1	H6	123.304	H7	C3	H8	110.458
H7	C3	H9	110.458	H8	C3	H9	105.745

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

using model chemistry: PBEPBE/TZVP

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	0.067
2	C	0.121
3	C	-0.358
4	O	-0.191
5	O	-0.188
6	H	0.091
7	H	0.157
8	H	0.150
9	H	0.150

	x	y	z	Total
	1.104	-0.051	0.000	1.105
CHELPG
AIM
ESP

	x	y	z
x	6.935	-0.427	0.000
y	-0.427	7.378	0.000
z	0.000	0.000	4.057

<r²>	113.456
(<r²>)^1/2	10.652

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

using model chemistry: PBEPBE/TZVP

States and conformations

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