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	hartrees
Energy at 0K	-266.870274
Energy at 298.15K	-266.874305
HF Energy	-266.870274
Nuclear repulsion energy	160.043825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3052	3.75
2	A'	3084	2933	0.01
3	A'	2989	2843	86.75
4	A'	1859	1768	59.48
5	A'	1850	1760	141.24
6	A'	1481	1408	15.44
7	A'	1416	1347	45.16
8	A'	1373	1305	2.65
9	A'	1273	1211	22.18
10	A'	1022	972	4.68
11	A'	804	764	12.22
12	A'	577	549	11.13
13	A'	482	459	25.81
14	A'	247	235	17.10
15	A"	3153	2999	1.36
16	A"	1486	1413	11.85
17	A"	1084	1031	3.90
18	A"	912	867	0.90
19	A"	468	445	0.28
20	A"	135	129	15.29
21	A"	70	67	5.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.839	-0.725	0.000
C2	0.000	0.554	0.000
C3	1.489	0.386	0.000
O4	-0.356	-1.829	0.000
O5	-0.587	1.613	0.000
H6	-1.932	-0.535	0.000
H7	1.975	1.363	0.000
H8	1.800	-0.193	0.876
H9	1.800	-0.193	-0.876

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5293	2.5792	1.2054	2.3518	1.1096	3.5036	2.8310	2.8310
C2	1.5293		1.4981	2.4095	1.2115	2.2177	2.1343	2.1368	2.1368
C3	2.5792	1.4981		2.8828	2.4116	3.5426	1.0907	1.0957	1.0957
O4	1.2054	2.4095	2.8828		3.4505	2.0396	3.9522	2.8447	2.8447
O5	2.3518	1.2115	2.4116	3.4505		2.5345	2.5747	3.1195	3.1195
H6	1.1096	2.2177	3.5426	2.0396	2.5345		4.3435	3.8488	3.8488
H7	3.5036	2.1343	1.0907	3.9522	2.5747	4.3435		1.7940	1.7940
H8	2.8310	2.1368	1.0957	2.8447	3.1195	3.8488	1.7940		1.7526
H9	2.8310	2.1368	1.0957	2.8447	3.1195	3.8488	1.7940	1.7526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.844	C1	C2	O5	117.736
C2	C1	O4	123.109	C2	C1	H6	113.408
C2	C3	H7	110.065	C2	C3	H8	109.968
C2	C3	H9	109.968	C3	C2	O5	125.419
O4	C1	H6	123.482	H7	C3	H8	110.278
H7	C3	H9	110.278	H8	C3	H9	106.218

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

using model chemistry: HSEh1PBE/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	0.168
2	C	0.390
3	C	-0.603
4	O	-0.354
5	O	-0.408
6	H	0.165
7	H	0.212
8	H	0.216
9	H	0.216

	x	y	z	Total
	0.949	-0.050	0.000	0.950
CHELPG
AIM
ESP

	x	y	z
x	5.708	-0.412	0.000
y	-0.412	6.285	0.000
z	0.000	0.000	3.275

<r²>	111.333
(<r²>)^1/2	10.551

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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