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	hartrees
Energy at 0K	-267.188419
Energy at 298.15K	-267.192469
HF Energy	-267.188419
Nuclear repulsion energy	159.304464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3069	4.82
2	A'	3042	2952	0.02
3	A'	2943	2856	73.31
4	A'	1790	1737	120.19
5	A'	1775	1723	121.71
6	A'	1428	1386	15.40
7	A'	1372	1332	38.15
8	A'	1345	1305	0.97
9	A'	1242	1205	17.83
10	A'	1002	973	3.32
11	A'	783	760	13.17
12	A'	567	550	13.96
13	A'	481	467	25.42
14	A'	247	240	16.60
15	A"	3104	3012	2.21
16	A"	1435	1392	9.62
17	A"	1068	1036	3.21
18	A"	896	869	0.28
19	A"	468	454	0.45
20	A"	124	120	10.58
21	A"	88	86	14.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.836	-0.740	0.000
C2	0.000	0.552	0.000
C3	1.497	0.418	0.000
O4	-0.348	-1.846	0.000
O5	-0.605	1.607	0.000
H6	-1.935	-0.559	0.000
H7	1.960	1.410	0.000
H8	1.818	-0.158	0.880
H9	1.818	-0.158	-0.880

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5393	2.6045	1.2087	2.3583	1.1140	3.5268	2.8556	2.8556
C2	1.5393		1.5028	2.4235	1.2160	2.2312	2.1391	2.1409	2.1409
C3	2.6045	1.5028		2.9207	2.4149	3.5681	1.0942	1.0998	1.0998
O4	1.2087	2.4235	2.9207		3.4625	2.0436	3.9907	2.8831	2.8831
O5	2.3583	1.2160	2.4149	3.4625		2.5410	2.5727	3.1244	3.1244
H6	1.1140	2.2312	3.5681	2.0436	2.5410		4.3639	3.8752	3.8752
H7	3.5268	2.1391	1.0942	3.9907	2.5727	4.3639		1.8037	1.8037
H8	2.8556	2.1409	1.0998	2.8831	3.1244	3.8752	1.8037		1.7594
H9	2.8556	2.1409	1.0998	2.8831	3.1244	3.8752	1.8037	1.7594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.776	C1	C2	O5	117.247
C2	C1	O4	123.298	C2	C1	H6	113.507
C2	C3	H7	109.916	C2	C3	H8	109.723
C2	C3	H9	109.723	C3	C2	O5	124.976
O4	C1	H6	123.194	H7	C3	H8	110.591
H7	C3	H9	110.591	H8	C3	H9	106.232

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

using model chemistry: B3LYPultrafine/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	0.902
2	C	0.162
3	C	0.753
4	O	-0.479
5	O	-0.506
6	H	-0.295
7	H	-0.290
8	H	-0.124
9	H	-0.124

	x	y	z	Total
	1.077	-0.039	0.000	1.077
CHELPG
AIM
ESP

	x	y	z
x	7.254	-0.344	0.000
y	-0.344	7.727	0.000
z	0.000	0.000	4.593

<r²>	113.083
(<r²>)^1/2	10.634

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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