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	hartrees
Energy at 0K	-267.029005
Energy at 298.15K	-267.022336
HF Energy	-267.168348
Nuclear repulsion energy	159.801069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3052	5.21
2	A'	3047	2941	0.07
3	A'	2924	2822	87.57
4	A'	1825	1761	108.49
5	A'	1812	1749	85.98
6	A'	1454	1403	13.09
7	A'	1386	1338	33.04
8	A'	1361	1314	1.91
9	A'	1241	1198	24.27
10	A'	1008	973	3.14
11	A'	779	752	13.56
12	A'	569	549	11.85
13	A'	477	460	24.77
14	A'	245	236	15.67
15	A"	3108	2999	2.14
16	A"	1462	1410	8.21
17	A"	1084	1046	2.38
18	A"	908	876	0.99
19	A"	471	454	0.53
20	A"	138	133	13.37
21	A"	73	71	5.54

Atom	x (Å)	y (Å)	z (Å)
C1	-0.840	-0.730	0.000
C2	0.000	0.557	0.000
C3	1.497	0.390	0.000
O4	-0.364	-1.834	0.000
O5	-0.586	1.614	0.000
H6	-1.933	-0.529	0.000
H7	1.982	1.366	0.000
H8	1.806	-0.190	0.876
H9	1.806	-0.190	-0.876

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5367	2.5916	1.2025	2.3572	1.1107	3.5156	2.8395	2.8395
C2	1.5367		1.5060	2.4182	1.2085	2.2169	2.1410	2.1417	2.1417
C3	2.5916	1.5060		2.8997	2.4154	3.5506	1.0900	1.0951	1.0951
O4	1.2025	2.4182	2.8997		3.4547	2.0405	3.9679	2.8598	2.8598
O5	2.3572	1.2085	2.4154	3.4547		2.5309	2.5800	3.1214	3.1214
H6	1.1107	2.2169	3.5506	2.0405	2.5309		4.3496	3.8552	3.8552
H7	3.5156	2.1410	1.0900	3.9679	2.5800	4.3496		1.7943	1.7943
H8	2.8395	2.1417	1.0951	2.8598	3.1214	3.8552	1.7943		1.7512
H9	2.8395	2.1417	1.0951	2.8598	3.1214	3.8552	1.7943	1.7512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.546	C1	C2	O5	118.350
C2	C1	O4	123.710	C2	C1	H6	112.611
C2	C3	H7	109.661	C2	C3	H8	110.062
C2	C3	H9	110.062	C3	C2	O5	125.104
O4	C1	H6	123.680	H7	C3	H8	110.280
H7	C3	H9	110.280	H8	C3	H9	106.453

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

using model chemistry: G4

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	0.075
2	C	0.304
3	C	-0.479
4	O	-0.208
5	O	-0.264
6	H	0.107
7	H	0.147
8	H	0.159
9	H	0.159

	x	y	z	Total
	0.943	-0.031	0.000	0.943
CHELPG
AIM
ESP

<r²>	111.792
(<r²>)^1/2	10.573

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

using model chemistry: G4

States and conformations

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