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	hartrees
Energy at 0K	-266.847101
Energy at 298.15K	-266.851131
HF Energy	-266.847101
Nuclear repulsion energy	160.027242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3051	3.38
2	A'	3086	2933	0.01
3	A'	2991	2843	84.79
4	A'	1863	1770	52.91
5	A'	1854	1762	147.88
6	A'	1481	1407	15.61
7	A'	1416	1346	45.87
8	A'	1372	1304	2.68
9	A'	1274	1211	22.05
10	A'	1022	971	4.84
11	A'	804	765	12.15
12	A'	578	549	11.07
13	A'	482	458	25.78
14	A'	246	234	17.08
15	A"	3156	2999	1.14
16	A"	1486	1412	12.06
17	A"	1083	1030	4.04
18	A"	911	866	0.89
19	A"	468	445	0.26
20	A"	135	129	15.27
21	A"	70	67	5.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.839	-0.726	0.000
C2	0.000	0.554	0.000
C3	1.489	0.387	0.000
O4	-0.355	-1.830	0.000
O5	-0.588	1.613	0.000
H6	-1.932	-0.536	0.000
H7	1.975	1.364	0.000
H8	1.801	-0.192	0.876
H9	1.801	-0.192	-0.876

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5297	2.5800	1.2054	2.3520	1.1097	3.5044	2.8318	2.8318
C2	1.5297		1.4983	2.4099	1.2114	2.2183	2.1344	2.1370	2.1370
C3	2.5800	1.4983		2.8839	2.4116	3.5435	1.0908	1.0958	1.0958
O4	1.2054	2.4099	2.8839		3.4507	2.0395	3.9534	2.8460	2.8460
O5	2.3520	1.2114	2.4116	3.4507		2.5349	2.5746	3.1194	3.1194
H6	1.1097	2.2183	3.5435	2.0395	2.5349		4.3443	3.8497	3.8497
H7	3.5044	2.1344	1.0908	3.9534	2.5746	4.3443		1.7942	1.7942
H8	2.8318	2.1370	1.0958	2.8460	3.1194	3.8497	1.7942		1.7530
H9	2.8318	2.1370	1.0958	2.8460	3.1194	3.8497	1.7942	1.7530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.865	C1	C2	O5	117.723
C2	C1	O4	123.114	C2	C1	H6	113.418
C2	C3	H7	110.055	C2	C3	H8	109.963
C2	C3	H9	109.963	C3	C2	O5	125.412
O4	C1	H6	123.468	H7	C3	H8	110.279
H7	C3	H9	110.279	H8	C3	H9	106.236

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

using model chemistry: PBE1PBE/6-31G*

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	0.166
2	C	0.388
3	C	-0.610
4	O	-0.354
5	O	-0.408
6	H	0.167
7	H	0.214
8	H	0.218
9	H	0.218

	x	y	z	Total
	0.947	-0.049	0.000	0.949
CHELPG
AIM
ESP

	x	y	z
x	5.699	-0.413	0.000
y	-0.413	6.276	0.000
z	0.000	0.000	3.274

<r²>	111.360
(<r²>)^1/2	10.553

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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