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	hartrees
Energy at 0K	-267.076447
Energy at 298.15K
HF Energy	-267.076447
Nuclear repulsion energy	159.793654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3054	3.93
2	A'	3074	2928	0.13
3	A'	2999	2857	66.94
4	A'	1860	1772	41.32
5	A'	1846	1759	222.09
6	A'	1465	1396	16.12
7	A'	1412	1345	43.87
8	A'	1375	1310	2.57
9	A'	1266	1206	21.14
10	A'	1022	973	4.55
11	A'	797	759	12.60
12	A'	579	551	13.54
13	A'	489	466	26.10
14	A'	253	241	17.80
15	A"	3147	2998	1.64
16	A"	1466	1396	12.94
17	A"	1076	1025	4.06
18	A"	903	860	0.22
19	A"	466	444	0.46
20	A"	101	96	24.36
21	A"	82i	78i	3.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.843	-0.735	0.000
C2	0.000	0.555	0.000
C3	1.496	0.398	0.000
O4	-0.360	-1.838	0.000
O5	-0.587	1.613	0.000
H6	-1.936	-0.550	0.000
H7	1.966	1.382	0.000
H8	1.811	-0.173	0.878
H9	1.811	-0.173	-0.878

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5410	2.5992	1.2040	2.3618	1.1084	3.5174	2.8514	2.8514
C2	1.5410		1.5044	2.4198	1.2096	2.2293	2.1330	2.1407	2.1407
C3	2.5992	1.5044		2.9060	2.4112	3.5607	1.0901	1.0942	1.0942
O4	1.2040	2.4198	2.9060		3.4582	2.0351	3.9720	2.8730	2.8730
O5	2.3618	1.2096	2.4112	3.4582		2.5495	2.5634	3.1165	3.1165
H6	1.1084	2.2293	3.5607	2.0351	2.5495		4.3543	3.8670	3.8670
H7	3.5174	2.1330	1.0901	3.9720	2.5634	4.3543		1.7929	1.7929
H8	2.8514	2.1407	1.0942	2.8730	3.1165	3.8670	1.7929		1.7561
H9	2.8514	2.1407	1.0942	2.8730	3.1165	3.8670	1.7929	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.178	C1	C2	O5	117.823
C2	C1	O4	123.182	C2	C1	H6	113.574
C2	C3	H7	109.560	C2	C3	H8	109.928
C2	C3	H9	109.928	C3	C2	O5	125.000
O4	C1	H6	123.243	H7	C3	H8	110.328
H7	C3	H9	110.328	H8	C3	H9	106.732

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

using model chemistry: wB97X-D/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	0.182
2	C	0.309
3	C	-0.512
4	O	-0.342
5	O	-0.390
6	H	0.160
7	H	0.197
8	H	0.198
9	H	0.198

	x	y	z	Total
	1.034	-0.063	0.000	1.036
CHELPG
AIM
ESP

	x	y	z
x	6.438	-0.572	0.000
y	-0.572	7.286	0.000
z	0.000	0.000	3.978

<r²>	112.296
(<r²>)^1/2	10.597

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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