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	hartrees
Energy at 0K	-265.511058
Energy at 298.15K	-265.515451
HF Energy	-265.511058
Nuclear repulsion energy	160.735926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3326	3003	4.98
2	A'	3276	2958	35.89
3	A'	3211	2900	0.96
4	A'	1946	1757	9.32
5	A'	1904	1720	221.68
6	A'	1617	1460	19.63
7	A'	1579	1426	31.88
8	A'	1490	1346	8.57
9	A'	1390	1255	26.23
10	A'	1141	1031	5.34
11	A'	860	777	11.23
12	A'	642	580	14.78
13	A'	534	482	39.53
14	A'	279	252	23.53
15	A"	3279	2960	4.47
16	A"	1624	1466	14.91
17	A"	1204	1087	6.17
18	A"	1033	933	0.00
19	A"	529	478	1.13
20	A"	155	140	32.52
21	A"	99	89	6.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.841	-0.715	0.000
C2	0.000	0.535	0.000
C3	1.487	0.395	0.000
O4	-0.353	-1.822	0.000
O5	-0.589	1.598	0.000
H6	-1.910	-0.550	0.000
H7	1.943	1.373	0.000
H8	1.815	-0.160	0.871
H9	1.815	-0.160	-0.871

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5066	2.5793	1.2100	2.3271	1.0815	3.4801	2.8498	2.8498
C2	1.5066		1.4936	2.3830	1.2160	2.1967	2.1160	2.1295	2.1295
C3	2.5793	1.4936		2.8806	2.4001	3.5261	1.0790	1.0833	1.0833
O4	1.2100	2.3830	2.8806		3.4285	2.0108	3.9339	2.8666	2.8666
O5	2.3271	1.2160	2.4001	3.4285		2.5219	2.5425	3.1035	3.1035
H6	1.0815	2.1967	3.5261	2.0108	2.5219		4.3062	3.8452	3.8452
H7	3.4801	2.1160	1.0790	3.9339	2.5425	4.3062		1.7676	1.7676
H8	2.8498	2.1295	1.0833	2.8666	3.1035	3.8452	1.7676		1.7413
H9	2.8498	2.1295	1.0833	2.8666	3.1035	3.8452	1.7676	1.7413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.565	C1	C2	O5	117.060
C2	C1	O4	122.235	C2	C1	H6	115.172
C2	C3	H7	109.619	C2	C3	H8	110.448
C2	C3	H9	110.448	C3	C2	O5	124.376
O4	C1	H6	122.593	H7	C3	H8	109.658
H7	C3	H9	109.658	H8	C3	H9	106.971

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

using model chemistry: HF/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	0.256
2	C	0.383
3	C	-0.519
4	O	-0.463
5	O	-0.497
6	H	0.215
7	H	0.211
8	H	0.207
9	H	0.207

	x	y	z	Total
	0.922	-0.022	0.000	0.923
CHELPG
AIM
ESP

	x	y	z
x	4.876	-0.843	0.000
y	-0.843	6.257	0.000
z	0.000	0.000	2.959

<r²>	111.457
(<r²>)^1/2	10.557

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

using model chemistry: HF/6-31G

States and conformations

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