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	hartrees
Energy at 0K	-265.668915
Energy at 298.15K	-265.673270
HF Energy	-265.668915
Nuclear repulsion energy	161.655228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	2986	9.17
2	A'	3188	2887	1.35
3	A'	3152	2854	65.87
4	A'	2036	1844	6.51
5	A'	2010	1820	308.63
6	A'	1576	1427	12.85
7	A'	1527	1383	23.26
8	A'	1478	1338	7.98
9	A'	1361	1232	26.31
10	A'	1103	999	4.88
11	A'	839	759	11.24
12	A'	621	563	15.65
13	A'	521	472	36.84
14	A'	266	241	19.09
15	A"	3253	2946	6.67
16	A"	1586	1436	7.73
17	A"	1199	1086	1.97
18	A"	1007	912	1.14
19	A"	518	469	2.62
20	A"	150	136	16.45
21	A"	114	103	12.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.843	-0.725	0.000
C2	0.000	0.550	0.000
C3	1.495	0.389	0.000
O4	-0.373	-1.806	0.000
O5	-0.572	1.587	0.000
H6	-1.921	-0.535	0.000
H7	1.965	1.362	0.000
H8	1.803	-0.179	0.872
H9	1.803	-0.179	-0.872

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5292	2.5899	1.1785	2.3278	1.0945	3.4988	2.8398	2.8398
C2	1.5292		1.5036	2.3855	1.1836	2.2066	2.1256	2.1318	2.1318
C3	2.5899	1.5036		2.8816	2.3889	3.5387	1.0811	1.0851	1.0851
O4	1.1785	2.3855	2.8816		3.3983	2.0029	3.9370	2.8538	2.8538
O5	2.3278	1.1836	2.3889	3.3983		2.5144	2.5463	3.0854	3.0854
H6	1.0945	2.2066	3.5387	2.0029	2.5144		4.3241	3.8419	3.8419
H7	3.4988	2.1256	1.0811	3.9370	2.5463	4.3241		1.7780	1.7780
H8	2.8398	2.1318	1.0851	2.8538	3.0854	3.8419	1.7780		1.7437
H9	2.8398	2.1318	1.0851	2.8538	3.0854	3.8419	1.7780	1.7437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.287	C1	C2	O5	117.639
C2	C1	O4	123.010	C2	C1	H6	113.461
C2	C3	H7	109.569	C2	C3	H8	109.822
C2	C3	H9	109.822	C3	C2	O5	125.073
O4	C1	H6	123.529	H7	C3	H8	110.332
H7	C3	H9	110.332	H8	C3	H9	106.931

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

using model chemistry: HF/6-31G(2df,p)

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	0.159
2	C	0.357
3	C	-0.499
4	O	-0.322
5	O	-0.375
6	H	0.154
7	H	0.175
8	H	0.176
9	H	0.176

	x	y	z	Total
	0.837	-0.010	0.000	0.837
CHELPG
AIM
ESP

	x	y	z
x	5.509	-0.362	0.000
y	-0.362	6.114	0.000
z	0.000	0.000	3.559

<r²>	110.200
(<r²>)^1/2	10.498

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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