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	hartrees
Energy at 0K	-267.132456
Energy at 298.15K
HF Energy	-267.132456
Nuclear repulsion energy	160.258119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3046	5.28
2	A'	3061	2928	0.19
3	A'	2956	2828	87.20
4	A'	1860	1779	33.18
5	A'	1850	1769	210.95
6	A'	1460	1396	15.77
7	A'	1402	1341	44.24
8	A'	1368	1308	2.47
9	A'	1258	1204	22.23
10	A'	1018	974	3.91
11	A'	791	757	13.50
12	A'	580	555	13.97
13	A'	489	468	26.20
14	A'	253	242	17.17
15	A"	3129	2993	3.10
16	A"	1461	1398	12.66
17	A"	1082	1035	3.50
18	A"	905	866	0.68
19	A"	472	451	0.26
20	A"	120	115	19.24
21	A"	71i	68i	3.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.843	-0.730	0.000
C2	0.000	0.556	0.000
C3	1.493	0.386	0.000
O4	-0.367	-1.828	0.000
O5	-0.576	1.612	0.000
H6	-1.934	-0.536	0.000
H7	1.971	1.365	0.000
H8	1.803	-0.188	0.877
H9	1.803	-0.188	-0.877

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5381	2.5897	1.1973	2.3574	1.1082	3.5083	2.8402	2.8402
C2	1.5381		1.5030	2.4128	1.2028	2.2216	2.1303	2.1386	2.1386
C3	2.5897	1.5030		2.8924	2.4051	3.5497	1.0888	1.0929	1.0929
O4	1.1973	2.4128	2.8924		3.4470	2.0316	3.9576	2.8583	2.8583
O5	2.3574	1.2028	2.4051	3.4470		2.5418	2.5589	3.1095	3.1095
H6	1.1082	2.2216	3.5497	2.0316	2.5418		4.3434	3.8548	3.8548
H7	3.5083	2.1303	1.0888	3.9576	2.5589	4.3434		1.7909	1.7909
H8	2.8402	2.1386	1.0929	2.8583	3.1095	3.8548	1.7909		1.7535
H9	2.8402	2.1386	1.0929	2.8583	3.1095	3.8548	1.7909	1.7535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.759	C1	C2	O5	118.139
C2	C1	O4	123.300	C2	C1	H6	113.174
C2	C3	H7	109.525	C2	C3	H8	109.942
C2	C3	H9	109.942	C3	C2	O5	125.102
O4	C1	H6	123.526	H7	C3	H8	110.352
H7	C3	H9	110.352	H8	C3	H9	106.692

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

using model chemistry: wB97X-D/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	0.151
2	C	0.134
3	C	-0.333
4	O	-0.254
5	O	-0.268
6	H	0.114
7	H	0.152
8	H	0.153
9	H	0.153

	x	y	z	Total
	0.920	-0.062	0.000	0.923
CHELPG
AIM
ESP

	x	y	z
x	6.058	-0.410	0.000
y	-0.410	6.433	0.000
z	0.000	0.000	3.563

<r²>	111.504
(<r²>)^1/2	10.560

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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