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	hartrees
Energy at 0K	-47.319250
Energy at 298.15K	-47.321580
HF Energy	-47.319250
Nuclear repulsion energy	16.153649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2909	2882	79.41
2	A₁	1051	1042	17.90
3	A₁	613	608	16.60
4	E	2980	2953	43.52
4	E	2980	2953	43.52
5	E	1404	1392	5.03
5	E	1404	1392	5.03
6	E	427	423	190.00
6	E	427	423	189.99

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.587
C2	0.000	0.000	0.386
H3	0.000	1.020	0.815
H4	-0.884	-0.510	0.815
H5	0.884	-0.510	0.815

	Li1	C2	H3	H4	H5
Li1		1.9732	2.6103	2.6103	2.6103
C2	1.9732		1.1071	1.1071	1.1071
H3	2.6103	1.1071		1.7675	1.7675
H4	2.6103	1.1071	1.7675		1.7675
H5	2.6103	1.1071	1.7675	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.819	Li1	C2	H4	112.819
Li1	C2	H5	112.819	H3	C2	H4	105.926
H3	C2	H5	105.926	H4	C2	H5	105.926

All results from a given calculation for CH₃Li (methyl lithium)

using model chemistry: PBEPBE/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	Li	0.399
2	C	-0.700
3	H	0.100
4	H	0.100
5	H	0.100

	x	y	z	Total
	0.000	0.000	-5.237	5.237
CHELPG
AIM
ESP

	x	y	z
x	4.986	0.000	0.000
y	0.000	4.986	0.001
z	0.000	0.001	7.293

<r²>	18.984
(<r²>)^1/2	4.357

All results from a given calculation for CH3Li (methyl lithium)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for CH₃Li (methyl lithium)