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	hartrees
Energy at 0K	-263.545208
Energy at 298.15K	-263.548843
HF Energy	-263.545208
Nuclear repulsion energy	155.787090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3537	3123	1.01
2	A'	3345	2954	2.59
3	A'	3228	2851	28.61
4	A'	1861	1643	10.85
5	A'	1845	1629	12.95
6	A'	1653	1459	7.87
7	A'	1534	1354	10.61
8	A'	1426	1259	17.57
9	A'	1270	1121	36.56
10	A'	1066	941	4.16
11	A'	798	705	5.83
12	A'	576	509	4.90
13	A'	459	405	11.96
14	A'	213	188	5.98
15	A"	3510	3099	0.79
16	A"	1652	1459	6.35
17	A"	1106	976	6.10
18	A"	904	799	0.41
19	A"	458	404	0.14
20	A"	133	118	5.67
21	A"	42	37	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.880	-0.722	0.000
C2	0.000	0.577	0.000
C3	1.526	0.329	0.000
O4	-0.411	-1.877	0.000
O5	-0.536	1.705	0.000
H6	-1.982	-0.502	0.000
H7	2.069	1.281	0.000
H8	1.807	-0.254	0.888
H9	1.807	-0.254	-0.888

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5687	2.6254	1.2465	2.4513	1.1231	3.5647	2.8688	2.8688
C2	1.5687		1.5459	2.4877	1.2491	2.2560	2.1853	2.1781	2.1781
C3	2.6254	1.5459		2.9356	2.4788	3.6045	1.0962	1.0983	1.0983
O4	1.2465	2.4877	2.9356		3.5841	2.0871	4.0153	2.8889	2.8889
O5	2.4513	1.2491	2.4788	3.5841		2.6385	2.6386	3.1804	3.1804
H6	1.1231	2.2560	3.6045	2.0871	2.6385		4.4253	3.8994	3.8994
H7	3.5647	2.1853	1.0962	4.0153	2.6386	4.4253		1.7921	1.7921
H8	2.8688	2.1781	1.0983	2.8889	3.1804	3.8994	1.7921		1.7752
H9	2.8688	2.1781	1.0983	2.8889	3.1804	3.8994	1.7921	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.901	C1	C2	O5	120.479
C2	C1	O4	123.780	C2	C1	H6	112.834
C2	C3	H7	110.449	C2	C3	H8	109.757
C2	C3	H9	109.757	C3	C2	O5	124.621
O4	C1	H6	123.386	H7	C3	H8	109.501
H7	C3	H9	109.501	H8	C3	H9	107.832

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

using model chemistry: B1B95/STO-3G

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	0.069
2	C	0.143
3	C	-0.252
4	O	-0.155
5	O	-0.165
6	H	0.074
7	H	0.094
8	H	0.096
9	H	0.096

	x	y	z	Total
	0.476	-0.051	0.000	0.479
CHELPG
AIM
ESP

	x	y	z
x	3.099	-0.296	0.000
y	-0.296	4.075	0.000
z	0.000	0.000	1.484

<r²>	114.877
(<r²>)^1/2	10.718

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

using model chemistry: B1B95/STO-3G

States and conformations

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