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	hartrees
Energy at 0K	-267.163158
Energy at 298.15K
HF Energy	-267.163158
Nuclear repulsion energy	160.418157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3049	4.38
2	A'	3064	2931	0.03
3	A'	2963	2835	70.17
4	A'	1849	1769	72.73
5	A'	1835	1756	192.67
6	A'	1461	1398	15.37
7	A'	1406	1345	38.78
8	A'	1376	1317	1.68
9	A'	1261	1206	20.68
10	A'	1024	979	3.93
11	A'	792	757	13.40
12	A'	578	553	15.03
13	A'	490	469	24.94
14	A'	255	244	17.08
15	A"	3129	2993	1.71
16	A"	1461	1398	10.53
17	A"	1085	1037	4.00
18	A"	903	864	0.34
19	A"	467	447	0.56
20	A"	98	94	21.52
21	A"	74i	70i	3.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.840	-0.733	0.000
C2	0.000	0.555	0.000
C3	1.491	0.396	0.000
O4	-0.362	-1.830	0.000
O5	-0.581	1.606	0.000
H6	-1.929	-0.546	0.000
H7	1.963	1.375	0.000
H8	1.802	-0.176	0.875
H9	1.802	-0.176	-0.875

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5371	2.5901	1.1962	2.3536	1.1054	3.5067	2.8376	2.8376
C2	1.5371		1.4997	2.4114	1.2019	2.2211	2.1274	2.1316	2.1316
C3	2.5901	1.4997		2.8964	2.4001	3.5480	1.0861	1.0903	1.0903
O4	1.1962	2.4114	2.8964		3.4430	2.0257	3.9588	2.8602	2.8602
O5	2.3536	1.2019	2.4001	3.4430		2.5398	2.5549	3.1015	3.1015
H6	1.1054	2.2211	3.5480	2.0257	2.5398		4.3404	3.8498	3.8498
H7	3.5067	2.1274	1.0861	3.9588	2.5549	4.3404		1.7874	1.7874
H8	2.8376	2.1316	1.0903	2.8602	3.1015	3.8498	1.7874		1.7495
H9	2.8376	2.1316	1.0903	2.8602	3.1015	3.8498	1.7874	1.7495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.059	C1	C2	O5	117.959
C2	C1	O4	123.343	C2	C1	H6	113.388
C2	C3	H7	109.685	C2	C3	H8	109.773
C2	C3	H9	109.773	C3	C2	O5	124.982
O4	C1	H6	123.269	H7	C3	H8	110.427
H7	C3	H9	110.427	H8	C3	H9	106.711

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	0.101
2	C	0.683
3	C	-0.638
4	O	-0.646
5	O	-0.725
6	H	0.420
7	H	0.225
8	H	0.290
9	H	0.290

	x	y	z	Total
	1.034	-0.061	0.000	1.036
CHELPG
AIM
ESP

	x	y	z
x	7.022	-0.347	0.000
y	-0.347	7.503	0.000
z	0.000	0.000	4.576

<r²>	111.509
(<r²>)^1/2	10.560

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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