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	hartrees
Energy at 0K	-266.841422
Energy at 298.15K	-266.845283
HF Energy	-266.841422
Nuclear repulsion energy	158.483438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3075	4.37
2	A'	2997	2954	0.01
3	A'	2851	2810	110.16
4	A'	1762	1737	117.52
5	A'	1749	1724	51.45
6	A'	1435	1414	15.04
7	A'	1359	1340	43.98
8	A'	1324	1305	1.51
9	A'	1213	1196	24.19
10	A'	981	967	3.35
11	A'	767	756	13.61
12	A'	550	542	10.69
13	A'	462	455	20.68
14	A'	238	234	15.38
15	A"	3060	3016	1.43
16	A"	1438	1418	11.33
17	A"	1037	1023	3.83
18	A"	869	857	0.80
19	A"	447	441	0.04
20	A"	123	122	11.34
21	A"	54	53	5.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.840	-0.734	0.000
C2	0.000	0.560	0.000
C3	1.499	0.394	0.000
O4	-0.355	-1.852	0.000
O5	-0.598	1.630	0.000
H6	-1.945	-0.536	0.000
H7	1.991	1.377	0.000
H8	1.814	-0.192	0.882
H9	1.814	-0.192	-0.882

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5425	2.5973	1.2193	2.3762	1.1221	3.5314	2.8489	2.8489
C2	1.5425		1.5081	2.4381	1.2260	2.2327	2.1519	2.1521	2.1521
C3	2.5973	1.5081		2.9132	2.4338	3.5678	1.0988	1.1044	1.1044
O4	1.2193	2.4381	2.9132		3.4909	2.0638	3.9917	2.8705	2.8705
O5	2.3762	1.2260	2.4338	3.4909		2.5513	2.6007	3.1482	3.1482
H6	1.1221	2.2327	3.5678	2.0638	2.5513		4.3763	3.8763	3.8763
H7	3.5314	2.1519	1.0988	3.9917	2.6007	4.3763		1.8082	1.8082
H8	2.8489	2.1521	1.1044	2.8705	3.1482	3.8763	1.8082		1.7631
H9	2.8489	2.1521	1.1044	2.8705	3.1482	3.8763	1.8082	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.725	C1	C2	O5	117.802
C2	C1	O4	123.537	C2	C1	H6	112.891
C2	C3	H7	110.282	C2	C3	H8	109.962
C2	C3	H9	109.962	C3	C2	O5	125.473
O4	C1	H6	123.572	H7	C3	H8	110.315
H7	C3	H9	110.315	H8	C3	H9	105.919

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

using model chemistry: PBEPBE/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	0.154
2	C	0.375
3	C	-0.571
4	O	-0.323
5	O	-0.378
6	H	0.139
7	H	0.197
8	H	0.204
9	H	0.204

	x	y	z	Total
	1.019	-0.040	0.000	1.020
CHELPG
AIM
ESP

	x	y	z
x	6.093	-0.336	0.000
y	-0.336	6.540	0.000
z	0.000	0.000	3.335

<r²>	113.143
(<r²>)^1/2	10.637

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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