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	hartrees
Energy at 0K	-266.860293
Energy at 298.15K	-266.864171
HF Energy	-266.860293
Nuclear repulsion energy	158.533919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3095	3.26
2	A'	2982	2964	0.06
3	A'	2813	2796	117.22
4	A'	1754	1744	127.89
5	A'	1741	1731	58.51
6	A'	1371	1363	14.84
7	A'	1314	1306	45.34
8	A'	1291	1283	0.53
9	A'	1201	1194	17.06
10	A'	961	955	3.28
11	A'	769	765	13.78
12	A'	549	546	10.09
13	A'	461	459	21.08
14	A'	238	237	14.35
15	A"	3053	3035	0.67
16	A"	1377	1369	10.57
17	A"	1029	1023	2.64
18	A"	855	850	1.40
19	A"	452	449	0.01
20	A"	133	132	8.97
21	A"	46	46	6.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.839	-0.734	0.000
C2	0.000	0.560	0.000
C3	1.497	0.393	0.000
O4	-0.355	-1.851	0.000
O5	-0.596	1.630	0.000
H6	-1.951	-0.526	0.000
H7	1.994	1.379	0.000
H8	1.808	-0.201	0.884
H9	1.808	-0.201	-0.884

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5420	2.5938	1.2176	2.3764	1.1309	3.5345	2.8417	2.8417
C2	1.5420		1.5060	2.4368	1.2248	2.2328	2.1560	2.1518	2.1518
C3	2.5938	1.5060		2.9097	2.4306	3.5682	1.1040	1.1098	1.1098
O4	1.2176	2.4368	2.9097		3.4894	2.0741	3.9939	2.8608	2.8608
O5	2.3764	1.2248	2.4306	3.4894		2.5468	2.6021	3.1484	3.1484
H6	1.1309	2.2328	3.5682	2.0741	2.5468		4.3811	3.8754	3.8754
H7	3.5345	2.1560	1.1040	3.9939	2.6021	4.3811		1.8198	1.8198
H8	2.8417	2.1518	1.1098	2.8608	3.1484	3.8754	1.8198		1.7679
H9	2.8417	2.1518	1.1098	2.8608	3.1484	3.8754	1.8198	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.629	C1	C2	O5	117.932
C2	C1	O4	123.590	C2	C1	H6	112.393
C2	C3	H7	110.443	C2	C3	H8	109.765
C2	C3	H9	109.765	C3	C2	O5	125.439
O4	C1	H6	124.017	H7	C3	H8	110.578
H7	C3	H9	110.578	H8	C3	H9	105.603

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

using model chemistry: PBEPBEultrafine/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	0.145
2	C	-0.033
3	C	-0.033
4	O	-0.137
5	O	-0.149
6	H	0.010
7	H	0.054
8	H	0.072
9	H	0.072

	x	y	z	Total
	1.021	-0.065	0.000	1.023
CHELPG
AIM
ESP

	x	y	z
x	6.558	-0.261	0.000
y	-0.261	6.579	0.000
z	0.000	0.000	3.481

<r²>	113.098
(<r²>)^1/2	10.635

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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