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	hartrees
Energy at 0K	-266.883510
Energy at 298.15K	-266.887393
HF Energy	-266.883510
Nuclear repulsion energy	158.440496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3093	3.91
2	A'	2978	2960	0.06
3	A'	2848	2830	89.84
4	A'	1728	1718	147.58
5	A'	1708	1698	67.72
6	A'	1374	1366	15.63
7	A'	1315	1307	47.34
8	A'	1294	1286	0.18
9	A'	1202	1195	13.70
10	A'	962	956	3.57
11	A'	769	764	13.69
12	A'	547	543	11.82
13	A'	463	460	22.00
14	A'	237	236	15.42
15	A"	3046	3027	1.01
16	A"	1379	1370	10.22
17	A"	1022	1016	3.38
18	A"	850	844	0.27
19	A"	446	444	0.08
20	A"	110	109	7.19
21	A"	70	70	14.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.833	-0.744	0.000
C2	0.000	0.555	0.000
C3	1.497	0.423	0.000
O4	-0.341	-1.860	0.000
O5	-0.616	1.617	0.000
H6	-1.942	-0.559	0.000
H7	1.967	1.419	0.000
H8	1.820	-0.163	0.883
H9	1.820	-0.163	-0.883

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5431	2.6057	1.2193	2.3711	1.1247	3.5380	2.8551	2.8551
C2	1.5431		1.5029	2.4388	1.2275	2.2387	2.1486	2.1462	2.1462
C3	2.6057	1.5029		2.9306	2.4270	3.5764	1.1010	1.1075	1.1075
O4	1.2193	2.4388	2.9306		3.4876	2.0632	4.0093	2.8853	2.8853
O5	2.3711	1.2275	2.4270	3.4876		2.5480	2.5909	3.1432	3.1432
H6	1.1247	2.2387	3.5764	2.0632	2.5480		4.3809	3.8840	3.8840
H7	3.5380	2.1486	1.1010	4.0093	2.5909	4.3809		1.8172	1.8172
H8	2.8551	2.1462	1.1075	2.8853	3.1432	3.8840	1.8172		1.7652
H9	2.8551	2.1462	1.1075	2.8853	3.1432	3.8840	1.8172	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.610	C1	C2	O5	117.237
C2	C1	O4	123.551	C2	C1	H6	113.165
C2	C3	H7	110.246	C2	C3	H8	109.675
C2	C3	H9	109.675	C3	C2	O5	125.153
O4	C1	H6	123.284	H7	C3	H8	110.734
H7	C3	H9	110.734	H8	C3	H9	105.677

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.819
2	C	0.256
3	C	0.495
4	O	-0.484
5	O	-0.522
6	H	-0.228
7	H	-0.221
8	H	-0.057
9	H	-0.057

	x	y	z	Total
	1.152	-0.047	0.000	1.153
CHELPG
AIM
ESP

	x	y	z
x	7.761	-0.309	0.000
y	-0.309	8.093	0.000
z	0.000	0.000	4.732

<r²>	113.939
(<r²>)^1/2	10.674

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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