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	hartrees
Energy at 0K	-267.048096
Energy at 298.15K	-267.052087
HF Energy	-267.048096
Nuclear repulsion energy	159.730424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3060	3.84
2	A'	3067	2940	0.01
3	A'	2959	2836	87.85
4	A'	1839	1762	76.64
5	A'	1829	1753	119.80
6	A'	1460	1400	14.46
7	A'	1396	1338	43.94
8	A'	1361	1304	2.28
9	A'	1256	1204	22.51
10	A'	1009	967	4.58
11	A'	792	759	12.86
12	A'	572	548	11.49
13	A'	479	459	25.12
14	A'	243	233	16.95
15	A"	3138	3008	1.54
16	A"	1467	1406	11.17
17	A"	1073	1029	3.83
18	A"	903	865	0.84
19	A"	465	446	0.23
20	A"	131	126	15.19
21	A"	61	58	5.40

Atom	x (Å)	y (Å)	z (Å)
C1	-0.838	-0.730	0.000
C2	0.000	0.554	0.000
C3	1.492	0.395	0.000
O4	-0.354	-1.836	0.000
O5	-0.593	1.613	0.000
H6	-1.932	-0.538	0.000
H7	1.972	1.374	0.000
H8	1.805	-0.183	0.876
H9	1.805	-0.183	-0.876

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5334	2.5873	1.2077	2.3561	1.1104	3.5103	2.8380	2.8380
C2	1.5334		1.5003	2.4166	1.2139	2.2193	2.1357	2.1376	2.1376
C3	2.5873	1.5003		2.8959	2.4147	3.5486	1.0900	1.0950	1.0950
O4	1.2077	2.4166	2.8959		3.4580	2.0431	3.9641	2.8573	2.8573
O5	2.3561	1.2139	2.4147	3.4580		2.5343	2.5765	3.1217	3.1217
H6	1.1104	2.2193	3.5486	2.0431	2.5343		4.3471	3.8548	3.8548
H7	3.5103	2.1357	1.0900	3.9641	2.5765	4.3471		1.7935	1.7935
H8	2.8380	2.1376	1.0950	2.8573	3.1217	3.8548	1.7935		1.7516
H9	2.8380	2.1376	1.0950	2.8573	3.1217	3.8548	1.7935	1.7516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.041	C1	C2	O5	117.631
C2	C1	O4	123.239	C2	C1	H6	113.195
C2	C3	H7	110.064	C2	C3	H8	109.915
C2	C3	H9	109.915	C3	C2	O5	125.328
O4	C1	H6	123.566	H7	C3	H8	110.329
H7	C3	H9	110.329	H8	C3	H9	106.222

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

using model chemistry: B3PW91/6-31G**

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	0.223
2	C	0.367
3	C	-0.460
4	O	-0.365
5	O	-0.410
6	H	0.126
7	H	0.170
8	H	0.174
9	H	0.174

	x	y	z	Total
	0.980	-0.043	0.000	0.981
CHELPG
AIM
ESP

	x	y	z
x	5.809	-0.396	0.000
y	-0.396	6.349	0.000
z	0.000	0.000	3.325

<r²>	111.725
(<r²>)^1/2	10.570

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

using model chemistry: B3PW91/6-31G**

States and conformations

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