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	hartrees
Energy at 0K	-267.080972
Energy at 298.15K	-267.084843
HF Energy	-267.080972
Nuclear repulsion energy	157.920229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	3073	6.67
2	A'	2980	2957	0.14
3	A'	2834	2812	110.78
4	A'	1731	1718	115.42
5	A'	1716	1703	49.51
6	A'	1432	1421	12.80
7	A'	1356	1345	30.97
8	A'	1325	1315	2.19
9	A'	1193	1184	27.46
10	A'	977	969	2.14
11	A'	746	741	14.60
12	A'	545	541	12.35
13	A'	461	458	20.28
14	A'	239	237	14.93
15	A"	3034	3011	3.73
16	A"	1438	1427	8.42
17	A"	1036	1028	2.65
18	A"	873	867	0.69
19	A"	447	444	0.21
20	A"	125	124	11.77
21	A"	58	58	5.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.844	-0.739	0.000
C2	0.000	0.560	0.000
C3	1.509	0.403	0.000
O4	-0.360	-1.862	0.000
O5	-0.601	1.632	0.000
H6	-1.947	-0.540	0.000
H7	1.991	1.388	0.000
H8	1.827	-0.179	0.881
H9	1.827	-0.179	-0.881

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5499	2.6159	1.2225	2.3843	1.1200	3.5449	2.8682	2.8682
C2	1.5499		1.5169	2.4484	1.2291	2.2359	2.1563	2.1586	2.1586
C3	2.6159	1.5169		2.9359	2.4418	3.5817	1.0969	1.1026	1.1026
O4	1.2225	2.4484	2.9359		3.5024	2.0653	4.0108	2.8963	2.8963
O5	2.3843	1.2291	2.4418	3.5024		2.5554	2.6034	3.1545	3.1545
H6	1.1200	2.2359	3.5817	2.0653	2.5554		4.3843	3.8917	3.8917
H7	3.5449	2.1563	1.0969	4.0108	2.6034	4.3843		1.8051	1.8051
H8	2.8682	2.1586	1.1026	2.8963	3.1545	3.8917	1.8051		1.7618
H9	2.8682	2.1586	1.1026	2.8963	3.1545	3.8917	1.8051	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.067	C1	C2	O5	117.716
C2	C1	O4	123.616	C2	C1	H6	112.757
C2	C3	H7	110.131	C2	C3	H8	109.978
C2	C3	H9	109.978	C3	C2	O5	125.217
O4	C1	H6	123.627	H7	C3	H8	110.310
H7	C3	H9	110.310	H8	C3	H9	106.061

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

using model chemistry: BLYP/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	0.235
2	C	0.361
3	C	-0.347
4	O	-0.338
5	O	-0.386
6	H	0.077
7	H	0.127
8	H	0.136
9	H	0.136

	x	y	z	Total
	1.015	-0.024	0.000	1.016
CHELPG
AIM
ESP

	x	y	z
x	6.146	-0.314	0.000
y	-0.314	6.594	0.000
z	0.000	0.000	3.366

<r²>	114.053
(<r²>)^1/2	10.680

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

using model chemistry: BLYP/6-31G**

States and conformations

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