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	hartrees
Energy at 0K	-267.057824
Energy at 298.15K
HF Energy	-267.057824
Nuclear repulsion energy	160.195777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3071	3.21
2	A'	3082	2948	0.06
3	A'	2996	2866	69.58
4	A'	1849	1769	86.42
5	A'	1837	1757	164.93
6	A'	1452	1389	18.72
7	A'	1394	1333	45.10
8	A'	1357	1298	2.15
9	A'	1265	1210	19.23
10	A'	1001	957	5.43
11	A'	800	765	11.62
12	A'	572	547	11.07
13	A'	478	457	27.85
14	A'	218	209	16.63
15	A"	3154	3018	0.99
16	A"	1452	1389	12.75
17	A"	1072	1026	3.67
18	A"	899	860	0.29
19	A"	462	442	0.24
20	A"	121	115	23.34
21	A"	128i	122i	2.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.835	-0.731	0.000
C2	0.000	0.551	0.000
C3	1.486	0.402	0.000
O4	-0.344	-1.831	0.000
O5	-0.598	1.605	0.000
H6	-1.927	-0.554	0.000
H7	1.959	1.381	0.000
H8	1.800	-0.175	0.874
H9	1.800	-0.175	-0.874

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5299	2.5829	1.2050	2.3477	1.1059	3.5024	2.8312	2.8312
C2	1.5299		1.4935	2.4068	1.2116	2.2216	2.1273	2.1281	2.1281
C3	2.5829	1.4935		2.8871	2.4061	3.5446	1.0874	1.0927	1.0927
O4	1.2050	2.4068	2.8871		3.4453	2.0336	3.9524	2.8466	2.8466
O5	2.3477	1.2116	2.4061	3.4453		2.5357	2.5662	3.1109	3.1109
H6	1.1059	2.2216	3.5446	2.0336	2.5357		4.3412	3.8467	3.8467
H7	3.5024	2.1273	1.0874	3.9524	2.5662	4.3412		1.7914	1.7914
H8	2.8312	2.1281	1.0927	2.8466	3.1109	3.8467	1.7914		1.7474
H9	2.8312	2.1281	1.0927	2.8466	3.1109	3.8467	1.7914	1.7474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.363	C1	C2	O5	117.347
C2	C1	O4	122.852	C2	C1	H6	113.921
C2	C3	H7	110.030	C2	C3	H8	109.772
C2	C3	H9	109.772	C3	C2	O5	125.290
O4	C1	H6	123.227	H7	C3	H8	110.509
H7	C3	H9	110.509	H8	C3	H9	106.179

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

using model chemistry: B1B95/6-31+G**

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	0.175
2	C	0.316
3	C	-0.516
4	O	-0.337
5	O	-0.382
6	H	0.154
7	H	0.195
8	H	0.198
9	H	0.198

	x	y	z	Total
	1.045	-0.066	0.000	1.047
CHELPG
AIM
ESP

	x	y	z
x	6.510	-0.542	0.000
y	-0.542	7.285	0.000
z	0.000	0.000	3.949

<r²>	111.684
(<r²>)^1/2	10.568

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

using model chemistry: B1B95/6-31+G**

States and conformations

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