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	hartrees
Energy at 0K	-47.329039
Energy at 298.15K	-47.331446
HF Energy	-47.276233
Nuclear repulsion energy	16.222388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2983	2983	83.20
2	A₁	1157	1157	7.14
3	A₁	628	628	22.20
4	E	3046	3046	59.10
4	E	3046	3046	59.09
5	E	1501	1501	2.85
5	E	1501	1501	2.85
6	E	458	458	188.82
6	E	458	458	188.81

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.589
C2	0.000	0.000	0.387
H3	0.000	1.012	0.815
H4	-0.876	-0.506	0.815
H5	0.876	-0.506	0.815

	Li1	C2	H3	H4	H5
Li1		1.9758	2.6083	2.6083	2.6083
C2	1.9758		1.0987	1.0987	1.0987
H3	2.6083	1.0987		1.7525	1.7525
H4	2.6083	1.0987	1.7525		1.7525
H5	2.6083	1.0987	1.7525	1.7525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.939	Li1	C2	H4	112.939
Li1	C2	H5	112.939	H3	C2	H4	105.791
H3	C2	H5	105.791	H4	C2	H5	105.791

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

using model chemistry: B2PLYP/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	0.473
2	C	-1.012
3	H	0.180
4	H	0.180
5	H	0.180

	x	y	z	Total
	0.000	0.000	-5.450	5.450
CHELPG
AIM
ESP

<r²>	18.840
(<r²>)^1/2	4.340

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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