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	hartrees
Energy at 0K	-267.147979
Energy at 298.15K	-267.152023
HF Energy	-267.147979
Nuclear repulsion energy	159.385179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3043	5.61
2	A'	3062	2933	0.08
3	A'	2961	2836	91.69
4	A'	1824	1747	78.95
5	A'	1814	1738	112.72
6	A'	1486	1424	14.22
7	A'	1416	1357	34.26
8	A'	1374	1316	3.34
9	A'	1254	1201	26.12
10	A'	1019	977	3.08
11	A'	784	751	12.91
12	A'	571	547	12.45
13	A'	481	460	24.73
14	A'	248	238	16.36
15	A"	3120	2989	3.07
16	A"	1491	1429	9.86
17	A"	1081	1035	3.09
18	A"	913	875	0.78
19	A"	467	447	0.51
20	A"	136	130	14.12
21	A"	85	81	6.02

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		1.5366	2.5958	1.2094	2.3610	1.1101	3.5185	2.8495	2.8495
C2	1.5366		1.5065	2.4217	1.2154	2.2229	2.1409	2.1453	2.1453
C3	2.5958	1.5065		2.9054	2.4206	3.5575	1.0912	1.0963	1.0963
O4	1.2094	2.4217	2.9054		3.4646	2.0430	3.9742	2.8705	2.8705
O5	2.3610	1.2154	2.4206	3.4646		2.5407	2.5805	3.1288	3.1288
H6	1.1101	2.2229	3.5575	2.0430	2.5407		4.3557	3.8663	3.8663
H7	3.5185	2.1409	1.0912	3.9742	2.5805	4.3557		1.7943	1.7943
H8	2.8495	2.1453	1.0963	2.8705	3.1288	3.8663	1.7943		1.7549
H9	2.8495	2.1453	1.0963	2.8705	3.1288	3.8663	1.7943	1.7549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.081	C1	C2	O5	117.695
C2	C1	O4	123.309	C2	C1	H6	113.274
C2	C3	H7	109.974	C2	C3	H8	110.018
C2	C3	H9	110.018	C3	C2	O5	125.224
O4	C1	H6	123.416	H7	C3	H8	110.219
H7	C3	H9	110.219	H8	C3	H9	106.333

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

using model chemistry: B3LYPultrafine/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	-0.031	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	3.271

<r²>	112.300
(<r²>)^1/2	10.597

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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