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	hartrees
Energy at 0K	-265.745231
Energy at 298.15K	-265.749557
HF Energy	-265.745231
Nuclear repulsion energy	161.718456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	2972	9.36
2	A'	3181	2878	0.85
3	A'	3152	2852	58.93
4	A'	2013	1821	13.46
5	A'	1985	1796	353.93
6	A'	1577	1427	14.90
7	A'	1530	1384	21.98
8	A'	1478	1337	7.35
9	A'	1362	1232	24.59
10	A'	1107	1002	4.07
11	A'	837	757	11.53
12	A'	621	562	17.86
13	A'	527	477	36.41
14	A'	267	241	19.34
15	A"	3239	2930	7.32
16	A"	1586	1435	8.72
17	A"	1197	1083	2.71
18	A"	1007	911	0.50
19	A"	516	467	2.35
20	A"	140	127	11.98
21	A"	107	97	20.33

Atom	x (Å)	y (Å)	z (Å)
C1	-0.839	-0.731	0.000
C2	0.000	0.548	0.000
C3	1.493	0.404	0.000
O4	-0.365	-1.810	0.000
O5	-0.581	1.580	0.000
H6	-1.916	-0.551	0.000
H7	1.949	1.382	0.000
H8	1.807	-0.159	0.870
H9	1.807	-0.159	-0.870

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5300	2.5937	1.1782	2.3253	1.0916	3.4981	2.8436	2.8436
C2	1.5300		1.4997	2.3859	1.1841	2.2090	2.1195	2.1262	2.1262
C3	2.5937	1.4997		2.8900	2.3840	3.5402	1.0785	1.0830	1.0830
O4	1.1782	2.3859	2.8900		3.3964	1.9973	3.9417	2.8634	2.8634
O5	2.3253	1.1841	2.3840	3.3964		2.5147	2.5377	3.0791	3.0791
H6	1.0916	2.2090	3.5402	1.9973	2.5147		4.3212	3.8431	3.8431
H7	3.4981	2.1195	1.0785	3.9417	2.5377	4.3212		1.7748	1.7748
H8	2.8436	2.1262	1.0830	2.8634	3.0791	3.8431	1.7748		1.7409
H9	2.8436	2.1262	1.0830	2.8634	3.0791	3.8431	1.7748	1.7409

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.756	C1	C2	O5	117.340
C2	C1	O4	122.993	C2	C1	H6	113.785
C2	C3	H7	109.503	C2	C3	H8	109.773
C2	C3	H9	109.773	C3	C2	O5	124.903
O4	C1	H6	123.223	H7	C3	H8	110.389
H7	C3	H9	110.389	H8	C3	H9	106.981

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

using model chemistry: HF/daug-cc-pVTZ

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	-0.276
2	C	1.575
3	C	-0.962
4	O	-1.137
5	O	-1.358
6	H	0.859
7	H	0.487
8	H	0.406
9	H	0.406

	x	y	z	Total
	0.950	-0.017	0.000	0.950
CHELPG
AIM
ESP

	x	y	z
x	6.289	-0.388	0.000
y	-0.388	6.930	0.000
z	0.000	0.000	4.324

<r²>	110.539
(<r²>)^1/2	10.514

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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