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	hartrees
Energy at 0K	-267.250798
Energy at 298.15K	-267.254825
HF Energy	-267.250798
Nuclear repulsion energy	159.793596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3046	4.93
2	A'	3045	2939	0.04
3	A'	2936	2835	79.51
4	A'	1804	1741	119.13
5	A'	1787	1725	116.78
6	A'	1461	1411	16.36
7	A'	1398	1349	39.23
8	A'	1367	1320	1.78
9	A'	1238	1195	24.84
10	A'	1012	977	2.72
11	A'	775	749	14.41
12	A'	570	550	15.05
13	A'	487	470	22.76
14	A'	250	241	16.14
15	A"	3099	2992	2.50
16	A"	1463	1413	12.03
17	A"	1074	1037	2.75
18	A"	905	874	0.18
19	A"	468	452	0.51
20	A"	121	117	17.07
21	A"	73	70	7.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.835	-0.739	0.000
C2	0.000	0.554	0.000
C3	1.494	0.412	0.000
O4	-0.353	-1.841	0.000
O5	-0.598	1.605	0.000
H6	-1.927	-0.555	0.000
H7	1.960	1.395	0.000
H8	1.814	-0.160	0.874
H9	1.814	-0.160	-0.874

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5396	2.5982	1.2025	2.3563	1.1072	3.5166	2.8495	2.8495
C2	1.5396		1.5006	2.4207	1.2095	2.2237	2.1324	2.1366	2.1366
C3	2.5982	1.5006		2.9131	2.4086	3.5552	1.0876	1.0927	1.0927
O4	1.2025	2.4207	2.9131		3.4546	2.0322	3.9771	2.8785	2.8785
O5	2.3563	1.2095	2.4086	3.4546		2.5364	2.5668	3.1146	3.1146
H6	1.1072	2.2237	3.5552	2.0322	2.5364		4.3486	3.8623	3.8623
H7	3.5166	2.1324	1.0876	3.9771	2.5668	4.3486		1.7897	1.7897
H8	2.8495	2.1366	1.0927	2.8785	3.1146	3.8623	1.7897		1.7485
H9	2.8495	2.1366	1.0927	2.8785	3.1146	3.8623	1.7897	1.7485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.429	C1	C2	O5	117.486
C2	C1	O4	123.492	C2	C1	H6	113.299
C2	C3	H7	109.930	C2	C3	H8	109.954
C2	C3	H9	109.954	C3	C2	O5	125.085
O4	C1	H6	123.209	H7	C3	H8	110.336
H7	C3	H9	110.336	H8	C3	H9	106.270

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

using model chemistry: B3LYP/TZVP

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	0.109
2	C	0.178
3	C	-0.347
4	O	-0.241
5	O	-0.240
6	H	0.099
7	H	0.155
8	H	0.144
9	H	0.144

	x	y	z	Total
	1.032	-0.043	0.000	1.033
CHELPG
AIM
ESP

	x	y	z
x	6.501	-0.476	0.000
y	-0.476	7.106	0.000
z	0.000	0.000	3.973

<r²>	112.582
(<r²>)^1/2	10.610

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

using model chemistry: B3LYP/TZVP

States and conformations

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