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	hartrees
Energy at 0K	-267.108435
Energy at 298.15K
HF Energy	-267.108435
Nuclear repulsion energy	160.652381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3062	6.72
2	A'	3076	2949	0.19
3	A'	2965	2842	99.16
4	A'	1853	1777	83.27
5	A'	1843	1767	150.70
6	A'	1470	1409	19.52
7	A'	1402	1344	46.07
8	A'	1364	1308	2.49
9	A'	1262	1210	21.16
10	A'	1008	966	4.56
11	A'	797	764	12.04
12	A'	575	552	11.37
13	A'	479	459	27.21
14	A'	222	213	15.90
15	A"	3140	3010	3.74
16	A"	1468	1407	12.94
17	A"	1082	1037	3.39
18	A"	905	867	0.61
19	A"	468	449	0.14
20	A"	134	129	18.70
21	A"	105i	100i	2.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.837	-0.725	0.000
C2	0.000	0.555	0.000
C3	1.484	0.386	0.000
O4	-0.357	-1.822	0.000
O5	-0.584	1.607	0.000
H6	-1.928	-0.541	0.000
H7	1.972	1.356	0.000
H8	1.796	-0.192	0.872
H9	1.796	-0.192	-0.872

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5292	2.5732	1.1971	2.3463	1.1068	3.4957	2.8238	2.8238
C2	1.5292		1.4939	2.4033	1.2035	2.2174	2.1283	2.1313	2.1313
C3	2.5732	1.4939		2.8744	2.4018	3.5358	1.0861	1.0912	1.0912
O4	1.1971	2.4033	2.8744		3.4367	2.0276	3.9398	2.8370	2.8370
O5	2.3463	1.2035	2.4018	3.4367		2.5339	2.5675	3.1079	3.1079
H6	1.1068	2.2174	3.5358	2.0276	2.5339		4.3365	3.8403	3.8403
H7	3.4957	2.1283	1.0861	3.9398	2.5675	4.3365		1.7857	1.7857
H8	2.8238	2.1313	1.0912	2.8370	3.1079	3.8403	1.7857		1.7433
H9	2.8238	2.1313	1.0912	2.8370	3.1079	3.8403	1.7857	1.7433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.670	C1	C2	O5	117.824
C2	C1	O4	123.187	C2	C1	H6	113.562
C2	C3	H7	110.155	C2	C3	H8	110.092
C2	C3	H9	110.092	C3	C2	O5	125.507
O4	C1	H6	123.250	H7	C3	H8	110.195
H7	C3	H9	110.195	H8	C3	H9	106.036

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

using model chemistry: B1B95/6-311G*

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	0.043
2	C	0.240
3	C	-0.726
4	O	-0.253
5	O	-0.270
6	H	0.199
7	H	0.255
8	H	0.257
9	H	0.257

	x	y	z	Total
	0.920	-0.064	0.000	0.922
CHELPG
AIM
ESP

	x	y	z
x	6.055	-0.401	0.000
y	-0.401	6.412	0.000
z	0.000	0.000	3.488

<r²>	110.943
(<r²>)^1/2	10.533

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

using model chemistry: B1B95/6-311G*

States and conformations

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