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	hartrees
Energy at 0K	-267.031022
Energy at 298.15K	-267.035164
HF Energy	-267.031022
Nuclear repulsion energy	160.190798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3041	2.06
2	A'	3099	2935	0.04
3	A'	3048	2886	72.80
4	A'	1899	1798	7.63
5	A'	1887	1787	208.06
6	A'	1489	1410	14.63
7	A'	1424	1349	40.13
8	A'	1381	1308	4.26
9	A'	1280	1212	22.41
10	A'	1026	971	4.57
11	A'	806	764	11.02
12	A'	582	552	11.77
13	A'	486	461	28.59
14	A'	251	238	17.96
15	A"	3171	3003	1.00
16	A"	1489	1410	11.13
17	A"	1088	1030	3.44
18	A"	923	874	0.44
19	A"	475	450	0.35
20	A"	151	143	16.10
21	A"	104	99	5.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.848	-0.721	0.000
C2	0.000	0.556	0.000
C3	1.491	0.371	0.000
O4	-0.358	-1.820	0.000
O5	-0.577	1.617	0.000
H6	-1.940	-0.537	0.000
H7	1.983	1.344	0.000
H8	1.791	-0.210	0.877
H9	1.791	-0.210	-0.877

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5327	2.5815	1.2029	2.3535	1.1074	3.5042	2.8276	2.8276
C2	1.5327		1.5024	2.4025	1.2079	2.2267	2.1342	2.1362	2.1362
C3	2.5815	1.5024		2.8674	2.4142	3.5492	1.0897	1.0943	1.0943
O4	1.2029	2.4025	2.8674		3.4437	2.0362	3.9359	2.8254	2.8254
O5	2.3535	1.2079	2.4142	3.4437		2.5490	2.5751	3.1167	3.1167
H6	1.1074	2.2267	3.5492	2.0362	2.5490		4.3509	3.8467	3.8467
H7	3.5042	2.1342	1.0897	3.9359	2.5751	4.3509		1.7942	1.7942
H8	2.8276	2.1362	1.0943	2.8254	3.1167	3.8467	1.7942		1.7550
H9	2.8276	2.1362	1.0943	2.8254	3.1167	3.8467	1.7942	1.7550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.538	C1	C2	O5	117.871
C2	C1	O4	122.401	C2	C1	H6	114.033
C2	C3	H7	109.819	C2	C3	H8	109.706
C2	C3	H9	109.706	C3	C2	O5	125.591
O4	C1	H6	123.565	H7	C3	H8	110.473
H7	C3	H9	110.473	H8	C3	H9	106.612

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

using model chemistry: M06-2X/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	0.185
2	C	0.376
3	C	-0.563
4	O	-0.363
5	O	-0.412
6	H	0.164
7	H	0.203
8	H	0.205
9	H	0.205

	x	y	z	Total
	0.859	-0.069	0.000	0.862
CHELPG
AIM
ESP

	x	y	z
x	5.590	-0.453	0.000
y	-0.453	6.178	0.000
z	0.000	0.000	3.272

<r²>	111.177
(<r²>)^1/2	10.544

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

using model chemistry: M06-2X/6-31G*

States and conformations

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