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	hartrees
Energy at 0K	-266.841421
Energy at 298.15K	-266.845310
HF Energy	-266.841421
Nuclear repulsion energy	158.481064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3068	4.37
2	A'	2996	2946	0.01
3	A'	2852	2805	110.27
4	A'	1762	1733	118.01
5	A'	1749	1720	50.95
6	A'	1435	1411	15.07
7	A'	1359	1336	44.08
8	A'	1325	1303	1.49
9	A'	1212	1192	24.07
10	A'	980	964	3.33
11	A'	767	755	13.62
12	A'	550	540	10.58
13	A'	462	454	20.84
14	A'	238	234	15.33
15	A"	3059	3009	1.43
16	A"	1439	1415	11.32
17	A"	1037	1020	3.81
18	A"	869	855	0.80
19	A"	447	439	0.04
20	A"	125	123	10.57
21	A"	68	67	6.23

Atom	x (Å)	y (Å)	z (Å)
C1	-0.840	-0.734	0.000
C2	0.000	0.560	0.000
C3	1.499	0.395	0.000
O4	-0.355	-1.853	0.000
O5	-0.598	1.630	0.000
H6	-1.945	-0.537	0.000
H7	1.990	1.378	0.000
H8	1.814	-0.192	0.882
H9	1.814	-0.192	-0.882

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5426	2.5975	1.2193	2.3762	1.1222	3.5315	2.8488	2.8488
C2	1.5426		1.5082	2.4382	1.2260	2.2327	2.1519	2.1520	2.1520
C3	2.5975	1.5082		2.9135	2.4338	3.5679	1.0988	1.1044	1.1044
O4	1.2193	2.4382	2.9135		3.4909	2.0638	3.9919	2.8707	2.8707
O5	2.3762	1.2260	2.4338	3.4909		2.5512	2.6006	3.1482	3.1482
H6	1.1222	2.2327	3.5679	2.0638	2.5512		4.3763	3.8762	3.8762
H7	3.5315	2.1519	1.0988	3.9919	2.6006	4.3763		1.8084	1.8084
H8	2.8488	2.1520	1.1044	2.8707	3.1482	3.8762	1.8084		1.7631
H9	2.8488	2.1520	1.1044	2.8707	3.1482	3.8762	1.8084	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.729	C1	C2	O5	117.799
C2	C1	O4	123.544	C2	C1	H6	112.886
C2	C3	H7	110.279	C2	C3	H8	109.955
C2	C3	H9	109.955	C3	C2	O5	125.472
O4	C1	H6	123.570	H7	C3	H8	110.325
H7	C3	H9	110.325	H8	C3	H9	105.916

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

using model chemistry: PBEPBEultrafine/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	0.154
2	C	0.375
3	C	-0.571
4	O	-0.323
5	O	-0.378
6	H	0.139
7	H	0.197
8	H	0.204
9	H	0.204

	x	y	z	Total
	1.019	-0.040	0.000	1.020
CHELPG
AIM
ESP

	x	y	z
x	6.093	-0.336	0.000
y	-0.336	6.540	0.000
z	0.000	0.000	3.334

<r²>	113.148
(<r²>)^1/2	10.637

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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