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	hartrees
Energy at 0K	-266.883513
Energy at 298.15K	-266.887379
HF Energy	-266.883513
Nuclear repulsion energy	158.443876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3093	3.91
2	A'	2979	2961	0.06
3	A'	2846	2829	89.80
4	A'	1728	1718	147.28
5	A'	1708	1698	68.04
6	A'	1374	1366	15.68
7	A'	1315	1307	47.24
8	A'	1293	1285	0.17
9	A'	1203	1195	13.75
10	A'	963	957	3.57
11	A'	769	764	13.68
12	A'	547	544	11.93
13	A'	463	460	21.88
14	A'	237	235	15.45
15	A"	3047	3028	1.01
16	A"	1378	1370	10.23
17	A"	1022	1016	3.41
18	A"	850	845	0.26
19	A"	447	444	0.08
20	A"	107	107	8.93
21	A"	64	63	12.40

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	-1.859	0.000
O5	-0.616	1.617	0.000
H6	-1.942	-0.558	0.000
H7	1.968	1.418	0.000
H8	1.819	-0.164	0.883
H9	1.819	-0.164	-0.883

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5431	2.6055	1.2193	2.3711	1.1247	3.5379	2.8549	2.8549
C2	1.5431		1.5029	2.4386	1.2275	2.2387	2.1487	2.1462	2.1462
C3	2.6055	1.5029		2.9301	2.4270	3.5763	1.1010	1.1075	1.1075
O4	1.2193	2.4386	2.9301		3.4876	2.0632	4.0088	2.8848	2.8848
O5	2.3711	1.2275	2.4270	3.4876		2.5482	2.5911	3.1432	3.1432
H6	1.1247	2.2387	3.5763	2.0632	2.5482		4.3810	3.8838	3.8838
H7	3.5379	2.1487	1.1010	4.0088	2.5911	4.3810		1.8171	1.8171
H8	2.8549	2.1462	1.1075	2.8848	3.1432	3.8838	1.8171		1.7652
H9	2.8549	2.1462	1.1075	2.8848	3.1432	3.8838	1.8171	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.599	C1	C2	O5	117.244
C2	C1	O4	123.539	C2	C1	H6	113.174
C2	C3	H7	110.253	C2	C3	H8	109.676
C2	C3	H9	109.676	C3	C2	O5	125.157
O4	C1	H6	123.287	H7	C3	H8	110.727
H7	C3	H9	110.727	H8	C3	H9	105.682

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

using model chemistry: PBEPBE/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	0.818
2	C	0.256
3	C	0.495
4	O	-0.483
5	O	-0.522
6	H	-0.228
7	H	-0.221
8	H	-0.057
9	H	-0.057

	x	y	z	Total
	1.151	-0.048	0.000	1.152
CHELPG
AIM
ESP

	x	y	z
x	7.761	-0.309	0.000
y	-0.309	8.094	0.000
z	0.000	0.000	4.732

<r²>	113.931
(<r²>)^1/2	10.674

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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