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	hartrees
Energy at 0K	-265.744441
Energy at 298.15K
HF Energy	-265.744441
Nuclear repulsion energy	160.384949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3076	1.04
2	A'	2997	2941	1.88
3	A'	2844	2791	87.20
4	A'	1812	1778	135.37
5	A'	1799	1765	35.86
6	A'	1385	1360	16.34
7	A'	1338	1313	73.57
8	A'	1297	1273	1.11
9	A'	1232	1209	8.12
10	A'	965	947	6.96
11	A'	801	786	11.88
12	A'	560	549	7.87
13	A'	461	453	23.30
14	A'	238	234	18.25
15	A"	3068	3011	0.13
16	A"	1390	1364	15.30
17	A"	1033	1014	4.76
18	A"	854	838	1.60
19	A"	450	442	0.00
20	A"	131	129	12.13
21	A"	59i	58i	5.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.831	-0.715	0.000
C2	0.000	0.554	0.000
C3	1.471	0.370	0.000
O4	-0.339	-1.822	0.000
O5	-0.589	1.619	0.000
H6	-1.938	-0.517	0.000
H7	1.983	1.342	0.000
H8	1.771	-0.230	0.877
H9	1.771	-0.230	-0.877

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5172	2.5454	1.2104	2.3472	1.1242	3.4855	2.7888	2.7888
C2	1.5172		1.4826	2.3996	1.2174	2.2138	2.1334	2.1262	2.1262
C3	2.5454	1.4826		2.8430	2.4094	3.5223	1.0979	1.1040	1.1040
O4	1.2104	2.3996	2.8430		3.4498	2.0630	3.9241	2.7854	2.7854
O5	2.3472	1.2174	2.4094	3.4498		2.5262	2.5867	3.1241	3.1241
H6	1.1242	2.2138	3.5223	2.0630	2.5262		4.3385	3.8220	3.8220
H7	3.4855	2.1334	1.0979	3.9241	2.5867	4.3385		1.8119	1.8119
H8	2.7888	2.1262	1.1040	2.7854	3.1241	3.8220	1.8119		1.7535
H9	2.7888	2.1262	1.1040	2.7854	3.1241	3.8220	1.8119	1.7535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.093	C1	C2	O5	117.842
C2	C1	O4	122.829	C2	C1	H6	113.042
C2	C3	H7	110.645	C2	C3	H8	109.704
C2	C3	H9	109.704	C3	C2	O5	126.064
O4	C1	H6	124.129	H7	C3	H8	110.747
H7	C3	H9	110.747	H8	C3	H9	105.155

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

using model chemistry: LSDA/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	0.166
2	C	0.330
3	C	-0.501
4	O	-0.312
5	O	-0.358
6	H	0.119
7	H	0.178
8	H	0.189
9	H	0.189

	x	y	z	Total
	1.080	-0.109	0.000	1.086
CHELPG
AIM
ESP

	x	y	z
x	6.108	-0.375	0.000
y	-0.375	6.448	0.000
z	0.000	0.000	3.368

<r²>	110.381
(<r²>)^1/2	10.506

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

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

States and conformations

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