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	hartrees
Energy at 0K	-267.173411
Energy at 298.15K	-267.177444
HF Energy	-267.173411
Nuclear repulsion energy	160.409347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3044	3.60
2	A'	3070	2929	0.09
3	A'	2965	2829	75.30
4	A'	1842	1758	101.88
5	A'	1827	1743	140.54
6	A'	1459	1392	16.95
7	A'	1399	1334	46.83
8	A'	1372	1309	1.34
9	A'	1257	1200	22.06
10	A'	1015	968	4.20
11	A'	793	757	13.30
12	A'	576	549	13.20
13	A'	489	466	24.15
14	A'	248	237	16.58
15	A"	3136	2992	1.36
16	A"	1462	1394	13.00
17	A"	1079	1029	3.33
18	A"	905	863	0.35
19	A"	470	448	0.39
20	A"	122	116	17.16
21	A"	68	65	7.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.832	-0.735	0.000
C2	0.000	0.553	0.000
C3	1.486	0.406	0.000
O4	-0.350	-1.832	0.000
O5	-0.595	1.601	0.000
H6	-1.923	-0.552	0.000
H7	1.957	1.386	0.000
H8	1.802	-0.168	0.873
H9	1.802	-0.168	-0.873

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5331	2.5837	1.1982	2.3475	1.1067	3.5034	2.8323	2.8323
C2	1.5331		1.4935	2.4103	1.2052	2.2183	2.1267	2.1286	2.1286
C3	2.5837	1.4935		2.8946	2.4003	3.5418	1.0868	1.0919	1.0919
O4	1.1982	2.4103	2.8946		3.4413	2.0282	3.9588	2.8566	2.8566
O5	2.3475	1.2052	2.4003	3.4413		2.5295	2.5616	3.1051	3.1051
H6	1.1067	2.2183	3.5418	2.0282	2.5295		4.3373	3.8458	3.8458
H7	3.5034	2.1267	1.0868	3.9588	2.5616	4.3373		1.7892	1.7892
H8	2.8323	2.1286	1.0919	2.8566	3.1051	3.8458	1.7892		1.7464
H9	2.8323	2.1286	1.0919	2.8566	3.1051	3.8458	1.7892	1.7464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.212	C1	C2	O5	117.525
C2	C1	O4	123.412	C2	C1	H6	113.360
C2	C3	H7	110.017	C2	C3	H8	109.859
C2	C3	H9	109.859	C3	C2	O5	125.263
O4	C1	H6	123.228	H7	C3	H8	110.415
H7	C3	H9	110.415	H8	C3	H9	106.208

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

using model chemistry: mPW1PW91/TZVP

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	0.110
2	C	0.164
3	C	-0.352
4	O	-0.236
5	O	-0.235
6	H	0.096
7	H	0.157
8	H	0.147
9	H	0.147

	x	y	z	Total
	1.031	-0.056	0.000	1.032
CHELPG
AIM
ESP

	x	y	z
x	6.348	-0.503	0.000
y	-0.503	6.984	0.000
z	0.000	0.000	3.887

<r²>	111.538
(<r²>)^1/2	10.561

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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