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	hartrees
Energy at 0K	-267.109857
Energy at 298.15K	-267.113852
HF Energy	-267.109857
Nuclear repulsion energy	157.520637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3067	8.64
2	A'	3056	2938	0.09
3	A'	3029	2911	64.27
4	A'	1694	1629	11.13
5	A'	1681	1616	153.59
6	A'	1483	1426	27.11
7	A'	1429	1374	54.40
8	A'	1369	1316	1.16
9	A'	1260	1212	25.63
10	A'	1023	983	4.04
11	A'	790	759	12.79
12	A'	577	554	10.92
13	A'	479	461	25.67
14	A'	248	238	18.70
15	A"	3132	3011	7.54
16	A"	1485	1428	19.87
17	A"	1086	1044	9.41
18	A"	919	883	0.10
19	A"	480	461	0.00
20	A"	140	135	24.62
21	A"	43	41	4.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.840	-0.736	0.000
C2	0.000	0.550	0.000
C3	1.503	0.414	0.000
O4	-0.342	-1.873	0.000
O5	-0.617	1.636	0.000
H6	-1.931	-0.553	0.000
H7	1.970	1.401	0.000
H8	1.830	-0.157	0.878
H9	1.830	-0.157	-0.878

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5361	2.6098	1.2415	2.3820	1.1060	3.5307	2.8699	2.8699
C2	1.5361		1.5087	2.4471	1.2488	2.2237	2.1462	2.1495	2.1495
C3	2.6098	1.5087		2.9383	2.4465	3.5671	1.0924	1.0977	1.0977
O4	1.2415	2.4471	2.9383		3.5195	2.0658	4.0085	2.9038	2.9038
O5	2.3820	1.2488	2.4465	3.5195		2.5526	2.5978	3.1583	3.1583
H6	1.1060	2.2237	3.5671	2.0658	2.5526		4.3632	3.8823	3.8823
H7	3.5307	2.1462	1.0924	4.0085	2.5978	4.3632		1.7947	1.7947
H8	2.8699	2.1495	1.0977	2.9038	3.1583	3.8823	1.7947		1.7564
H9	2.8699	2.1495	1.0977	2.9038	3.1583	3.8823	1.7947	1.7564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.993	C1	C2	O5	117.220
C2	C1	O4	123.178	C2	C1	H6	113.636
C2	C3	H7	110.169	C2	C3	H8	110.120
C2	C3	H9	110.120	C3	C2	O5	124.787
O4	C1	H6	123.186	H7	C3	H8	110.052
H7	C3	H9	110.052	H8	C3	H9	106.258

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

using model chemistry: B3LYP/SDD

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	-0.090
2	C	0.210
3	C	-0.668
4	O	-0.177
5	O	-0.205
6	H	0.211
7	H	0.241
8	H	0.239
9	H	0.239

	x	y	z	Total
	1.054	-0.007	0.000	1.054
CHELPG
AIM
ESP

	x	y	z
x	5.419	-0.658	0.000
y	-0.658	6.605	0.000
z	0.000	0.000	3.196

<r²>	114.882
(<r²>)^1/2	10.718

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

using model chemistry: B3LYP/SDD

States and conformations

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