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	hartrees
Energy at 0K	-265.557429
Energy at 298.15K	-265.561566
HF Energy	-265.557429
Nuclear repulsion energy	159.847001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3073	3.10
2	A'	3092	2958	0.29
3	A'	3009	2879	81.86
4	A'	1785	1708	40.53
5	A'	1761	1685	67.69
6	A'	1510	1444	17.54
7	A'	1444	1382	56.72
8	A'	1371	1312	3.08
9	A'	1234	1180	31.70
10	A'	1024	980	3.39
11	A'	791	757	13.88
12	A'	585	560	7.62
13	A'	468	447	19.22
14	A'	259	247	21.20
15	A"	3152	3016	0.62
16	A"	1530	1464	17.21
17	A"	1128	1079	7.64
18	A"	960	919	0.54
19	A"	515	492	0.20
20	A"	201	193	15.31
21	A"	30	29	3.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.850	-0.693	0.000
C2	0.000	0.567	0.000
C3	1.473	0.302	0.000
O4	-0.360	-1.815	0.000
O5	-0.556	1.662	0.000
H6	-1.929	-0.479	0.000
H7	2.031	1.236	0.000
H8	1.738	-0.296	0.877
H9	1.738	-0.296	-0.877

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5190	2.5270	1.2243	2.3728	1.1004	3.4670	2.7610	2.7610
C2	1.5190		1.4970	2.4080	1.2282	2.1942	2.1388	2.1293	2.1293
C3	2.5270	1.4970		2.7999	2.4426	3.4910	1.0880	1.0938	1.0938
O4	1.2243	2.4080	2.7999		3.4820	2.0609	3.8759	2.7340	2.7340
O5	2.3728	1.2282	2.4426	3.4820		2.5436	2.6217	3.1407	3.1407
H6	1.1004	2.1942	3.4910	2.0609	2.5436		4.3158	3.7751	3.7751
H7	3.4670	2.1388	1.0880	3.8759	2.6217	4.3158		1.7894	1.7894
H8	2.7610	2.1293	1.0938	2.7340	3.1407	3.7751	1.7894		1.7533
H9	2.7610	2.1293	1.0938	2.7340	3.1407	3.7751	1.7894	1.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.834	C1	C2	O5	119.093
C2	C1	O4	122.389	C2	C1	H6	112.814
C2	C3	H7	110.667	C2	C3	H8	109.569
C2	C3	H9	109.569	C3	C2	O5	127.073
O4	C1	H6	124.797	H7	C3	H8	110.199
H7	C3	H9	110.199	H8	C3	H9	106.549

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

using model chemistry: B1B95/3-21G

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	0.207
2	C	0.324
3	C	-0.680
4	O	-0.405
5	O	-0.423
6	H	0.216
7	H	0.249
8	H	0.256
9	H	0.256

	x	y	z	Total
	0.802	-0.135	0.000	0.813
CHELPG
AIM
ESP

	x	y	z
x	5.120	-0.491	0.000
y	-0.491	5.773	0.000
z	0.000	0.000	2.777

<r²>	110.874
(<r²>)^1/2	10.530

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

using model chemistry: B1B95/3-21G

States and conformations

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