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	hartrees
Energy at 0K	-267.080119
Energy at 298.15K	-267.084283
HF Energy	-267.080119
Nuclear repulsion energy	160.127527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3192	2.54
2	A'	3078	3078	0.14
3	A'	3030	3030	60.59
4	A'	1864	1864	39.29
5	A'	1852	1852	220.08
6	A'	1431	1431	17.12
7	A'	1384	1384	44.32
8	A'	1358	1358	2.80
9	A'	1267	1267	12.66
10	A'	1007	1007	5.06
11	A'	807	807	11.10
12	A'	578	578	12.57
13	A'	488	488	29.92
14	A'	249	249	17.85
15	A"	3157	3157	1.01
16	A"	1431	1431	10.68
17	A"	1079	1079	4.17
18	A"	907	907	0.21
19	A"	477	477	0.24
20	A"	146	146	10.86
21	A"	109	109	14.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.842	-0.730	0.000
C2	0.000	0.553	0.000
C3	1.491	0.394	0.000
O4	-0.347	-1.826	0.000
O5	-0.591	1.607	0.000
H6	-1.939	-0.554	0.000
H7	1.966	1.377	0.000
H8	1.792	-0.189	0.880
H9	1.792	-0.189	-0.880

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5349	2.5892	1.2023	2.3507	1.1109	3.5108	2.8296	2.8296
C2	1.5349		1.4992	2.4041	1.2084	2.2331	2.1318	2.1303	2.1303
C3	2.5892	1.4992		2.8812	2.4097	3.5582	1.0924	1.0976	1.0976
O4	1.2023	2.4041	2.8812		3.4416	2.0374	3.9505	2.8332	2.8332
O5	2.3507	1.2084	2.4097	3.4416		2.5474	2.5677	3.1117	3.1117
H6	1.1109	2.2331	3.5582	2.0374	2.5474		4.3567	3.8510	3.8510
H7	3.5108	2.1318	1.0924	3.9505	2.5677	4.3567		1.8048	1.8048
H8	2.8296	2.1303	1.0976	2.8332	3.1117	3.8510	1.8048		1.7592
H9	2.8296	2.1303	1.0976	2.8332	3.1117	3.8510	1.8048	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.153	C1	C2	O5	117.443
C2	C1	O4	122.406	C2	C1	H6	114.174
C2	C3	H7	109.695	C2	C3	H8	109.270
C2	C3	H9	109.270	C3	C2	O5	125.404
O4	C1	H6	123.420	H7	C3	H8	111.005
H7	C3	H9	111.005	H8	C3	H9	106.528

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

using model chemistry: M06-2X/aug-cc-pVDZ

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	0.873
2	C	0.129
3	C	0.686
4	O	-0.482
5	O	-0.502
6	H	-0.270
7	H	-0.253
8	H	-0.091
9	H	-0.091

	x	y	z	Total
	0.975	-0.080	0.000	0.978
CHELPG
AIM
ESP

	x	y	z
x	6.907	-0.379	0.000
y	-0.379	7.371	0.000
z	0.000	0.000	4.498

<r²>	111.691
(<r²>)^1/2	10.568

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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