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	hartrees
Energy at 0K	-266.890055
Energy at 298.15K	-266.894102
HF Energy	-266.890055
Nuclear repulsion energy	160.091955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3081	2.66
2	A'	3070	2953	0.10
3	A'	2950	2837	90.36
4	A'	1851	1780	61.14
5	A'	1841	1771	161.06
6	A'	1422	1368	16.05
7	A'	1374	1322	46.29
8	A'	1341	1290	1.72
9	A'	1260	1212	15.04
10	A'	1002	964	4.68
11	A'	806	775	12.31
12	A'	577	555	10.70
13	A'	482	464	25.94
14	A'	247	238	16.20
15	A"	3148	3028	0.63
16	A"	1429	1375	11.40
17	A"	1078	1037	3.08
18	A"	898	863	1.60
19	A"	473	455	0.13
20	A"	144	138	12.86
21	A"	61	59	6.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.837	-0.725	0.000
C2	0.000	0.554	0.000
C3	1.487	0.386	0.000
O4	-0.355	-1.828	0.000
O5	-0.586	1.613	0.000
H6	-1.938	-0.526	0.000
H7	1.978	1.365	0.000
H8	1.795	-0.201	0.879
H9	1.795	-0.201	-0.879

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5287	2.5757	1.2037	2.3517	1.1182	3.5066	2.8239	2.8239
C2	1.5287		1.4961	2.4083	1.2104	2.2183	2.1382	2.1364	2.1364
C3	2.5757	1.4961		2.8797	2.4086	3.5436	1.0960	1.1011	1.1011
O4	1.2037	2.4083	2.8797		3.4489	2.0492	3.9550	2.8358	2.8358
O5	2.3517	1.2104	2.4086	3.4489		2.5306	2.5760	3.1194	3.1194
H6	1.1182	2.2183	3.5436	2.0492	2.5306		4.3487	3.8482	3.8482
H7	3.5066	2.1382	1.0960	3.9550	2.5760	4.3487		1.8057	1.8057
H8	2.8239	2.1364	1.1011	2.8358	3.1194	3.8482	1.8057		1.7588
H9	2.8239	2.1364	1.1011	2.8358	3.1194	3.8482	1.8057	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.751	C1	C2	O5	117.849
C2	C1	O4	123.183	C2	C1	H6	112.958
C2	C3	H7	110.197	C2	C3	H8	109.746
C2	C3	H9	109.746	C3	C2	O5	125.400
O4	C1	H6	123.859	H7	C3	H8	110.535
H7	C3	H9	110.535	H8	C3	H9	105.999

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

using model chemistry: HSEh1PBE/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	0.166
2	C	-0.016
3	C	-0.062
4	O	-0.169
5	O	-0.181
6	H	0.030
7	H	0.068
8	H	0.082
9	H	0.082

	x	y	z	Total
	0.957	-0.068	0.000	0.959
CHELPG
AIM
ESP

	x	y	z
x	6.086	-0.344	0.000
y	-0.344	6.302	0.000
z	0.000	0.000	3.403

<r²>	111.257
(<r²>)^1/2	10.548

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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