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	hartrees
Energy at 0K	-267.219836
Energy at 298.15K	-267.223880
HF Energy	-267.219836
Nuclear repulsion energy	159.721625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3047	8.67
2	A'	3046	2944	0.38
3	A'	2930	2831	105.59
4	A'	1812	1751	112.94
5	A'	1800	1739	110.73
6	A'	1476	1427	17.89
7	A'	1406	1359	40.43
8	A'	1363	1318	2.52
9	A'	1240	1198	23.82
10	A'	1015	981	2.48
11	A'	776	750	14.02
12	A'	571	552	13.87
13	A'	483	467	24.24
14	A'	248	239	15.90
15	A"	3099	2995	5.45
16	A"	1478	1428	11.97
17	A"	1081	1045	3.15
18	A"	910	879	0.47
19	A"	471	456	0.25
20	A"	134	129	15.37
21	A"	77	75	5.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.839	-0.735	0.000
C2	0.000	0.556	0.000
C3	1.496	0.400	0.000
O4	-0.362	-1.838	0.000
O5	-0.591	1.611	0.000
H6	-1.932	-0.545	0.000
H7	1.973	1.379	0.000
H8	1.818	-0.173	0.874
H9	1.818	-0.173	-0.874

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5396	2.5965	1.2020	2.3583	1.1096	3.5177	2.8525	2.8525
C2	1.5396		1.5045	2.4213	1.2085	2.2238	2.1375	2.1448	2.1448
C3	2.5965	1.5045		2.9090	2.4128	3.5564	1.0889	1.0938	1.0938
O4	1.2020	2.4213	2.9090		3.4560	2.0342	3.9750	2.8784	2.8784
O5	2.3583	1.2085	2.4128	3.4560		2.5386	2.5738	3.1219	3.1219
H6	1.1096	2.2238	3.5564	2.0342	2.5386		4.3531	3.8682	3.8682
H7	3.5177	2.1375	1.0889	3.9750	2.5738	4.3531		1.7887	1.7887
H8	2.8525	2.1448	1.0938	2.8784	3.1219	3.8682	1.7887		1.7487
H9	2.8525	2.1448	1.0938	2.8784	3.1219	3.8682	1.7887	1.7487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.064	C1	C2	O5	117.717
C2	C1	O4	123.592	C2	C1	H6	113.161
C2	C3	H7	109.976	C2	C3	H8	110.266
C2	C3	H9	110.266	C3	C2	O5	125.219
O4	C1	H6	123.247	H7	C3	H8	110.063
H7	C3	H9	110.063	H8	C3	H9	106.144

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

using model chemistry: B3LYP/6-311G*

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	0.042
2	C	0.235
3	C	-0.680
4	O	-0.247
5	O	-0.263
6	H	0.189
7	H	0.241
8	H	0.242
9	H	0.242

	x	y	z	Total
	0.935	-0.041	0.000	0.936
CHELPG
AIM
ESP

	x	y	z
x	6.174	-0.371	0.000
y	-0.371	6.507	0.000
z	0.000	0.000	3.520

<r²>	112.425
(<r²>)^1/2	10.603

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

using model chemistry: B3LYP/6-311G*

States and conformations

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