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	hartrees
Energy at 0K	-267.147979
Energy at 298.15K	-267.152011
HF Energy	-267.147979
Nuclear repulsion energy	159.387607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3051	5.62
2	A'	3062	2941	0.08
3	A'	2961	2844	91.60
4	A'	1824	1752	78.58
5	A'	1814	1742	113.06
6	A'	1486	1427	14.14
7	A'	1417	1361	34.25
8	A'	1373	1319	3.35
9	A'	1254	1204	26.16
10	A'	1020	980	3.07
11	A'	784	753	12.92
12	A'	571	549	12.53
13	A'	481	462	24.59
14	A'	248	238	16.43
15	A"	3120	2996	3.07
16	A"	1492	1432	9.86
17	A"	1081	1038	3.10
18	A"	913	877	0.77
19	A"	467	448	0.50
20	A"	135	129	14.51
21	A"	79	76	5.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.842	-0.730	0.000
C2	0.000	0.555	0.000
C3	1.498	0.394	0.000
O4	-0.360	-1.840	0.000
O5	-0.591	1.617	0.000
H6	-1.935	-0.539	0.000
H7	1.978	1.374	0.000
H8	1.813	-0.183	0.877
H9	1.813	-0.183	-0.877

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5365	2.5957	1.2094	2.3609	1.1101	3.5185	2.8495	2.8495
C2	1.5365		1.5065	2.4216	1.2154	2.2229	2.1410	2.1453	2.1453
C3	2.5957	1.5065		2.9052	2.4206	3.5575	1.0912	1.0963	1.0963
O4	1.2094	2.4216	2.9052		3.4645	2.0430	3.9740	2.8704	2.8704
O5	2.3609	1.2154	2.4206	3.4645		2.5407	2.5806	3.1288	3.1288
H6	1.1101	2.2229	3.5575	2.0430	2.5407		4.3557	3.8663	3.8663
H7	3.5185	2.1410	1.0912	3.9740	2.5806	4.3557		1.7942	1.7942
H8	2.8495	2.1453	1.0963	2.8704	3.1288	3.8663	1.7942		1.7549
H9	2.8495	2.1453	1.0963	2.8704	3.1288	3.8663	1.7942	1.7549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.080	C1	C2	O5	117.694
C2	C1	O4	123.303	C2	C1	H6	113.279
C2	C3	H7	109.979	C2	C3	H8	110.022
C2	C3	H9	110.022	C3	C2	O5	125.226
O4	C1	H6	123.418	H7	C3	H8	110.212
H7	C3	H9	110.212	H8	C3	H9	106.334

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

using model chemistry: B3LYP/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	0.186
2	C	0.397
3	C	-0.526
4	O	-0.352
5	O	-0.407
6	H	0.139
7	H	0.184
8	H	0.190
9	H	0.190

	x	y	z	Total
	0.951	-0.032	0.000	0.951
CHELPG
AIM
ESP

	x	y	z
x	5.753	-0.388	0.000
y	-0.388	6.324	0.000
z	0.000	0.000	3.272

<r²>	112.295
(<r²>)^1/2	10.597

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

using model chemistry: B3LYP/6-31G*

States and conformations

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