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	hartrees
Energy at 0K	-265.667589
Energy at 298.15K
HF Energy	-265.667589
Nuclear repulsion energy	158.950859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3054	4.77
2	A'	3066	2949	0.03
3	A'	2966	2853	93.00
4	A'	1748	1682	36.58
5	A'	1730	1664	66.01
6	A'	1513	1456	16.97
7	A'	1444	1389	47.18
8	A'	1375	1323	2.98
9	A'	1213	1167	31.56
10	A'	1017	978	1.96
11	A'	771	742	15.49
12	A'	579	557	8.30
13	A'	469	451	19.03
14	A'	258	248	19.48
15	A"	3115	2997	1.74
16	A"	1533	1475	14.45
17	A"	1124	1081	6.12
18	A"	961	924	0.51
19	A"	511	491	0.07
20	A"	198	191	14.05
21	A"	47i	46i	2.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.849	-0.703	0.000
C2	0.000	0.568	0.000
C3	1.486	0.321	0.000
O4	-0.365	-1.832	0.000
O5	-0.566	1.663	0.000
H6	-1.930	-0.479	0.000
H7	2.031	1.266	0.000
H8	1.761	-0.273	0.879
H9	1.761	-0.273	-0.879

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5279	2.5495	1.2286	2.3827	1.1041	3.4879	2.7872	2.7872
C2	1.5279		1.5068	2.4277	1.2330	2.1953	2.1473	2.1407	2.1407
C3	2.5495	1.5068		2.8399	2.4525	3.5085	1.0905	1.0962	1.0962
O4	1.2286	2.4277	2.8399		3.5012	2.0687	3.9166	2.7794	2.7794
O5	2.3827	1.2330	2.4525	3.5012		2.5392	2.6271	3.1528	3.1528
H6	1.1041	2.1953	3.5085	2.0687	2.5392		4.3277	3.7998	3.7998
H7	3.4879	2.1473	1.0905	3.9166	2.6271	4.3277		1.7930	1.7930
H8	2.7872	2.1407	1.0962	2.7794	3.1528	3.7998	1.7930		1.7582
H9	2.7872	2.1407	1.0962	2.7794	3.1528	3.7998	1.7930	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.309	C1	C2	O5	118.927
C2	C1	O4	123.095	C2	C1	H6	112.040
C2	C3	H7	110.510	C2	C3	H8	109.643
C2	C3	H9	109.643	C3	C2	O5	126.764
O4	C1	H6	124.865	H7	C3	H8	110.166
H7	C3	H9	110.166	H8	C3	H9	106.634

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

using model chemistry: B3LYP/3-21G*

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	0.214
2	C	0.334
3	C	-0.626
4	O	-0.397
5	O	-0.417
6	H	0.193
7	H	0.228
8	H	0.235
9	H	0.235

	x	y	z	Total
	0.838	-0.098	0.000	0.844
CHELPG
AIM
ESP

	x	y	z
x	5.193	-0.463	0.000
y	-0.463	5.835	0.000
z	0.000	0.000	2.786

<r²>	112.220
(<r²>)^1/2	10.593

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

using model chemistry: B3LYP/3-21G*

States and conformations

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