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	hartrees
Energy at 0K	-47.384585
Energy at 298.15K	-47.386907
HF Energy	-47.384585
Nuclear repulsion energy	16.170841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2897	2897	95.75
2	A₁	1051	1051	22.18
3	A₁	606	606	14.43
4	E	2949	2949	39.46
4	E	2949	2949	39.46
5	E	1413	1413	5.46
5	E	1413	1413	5.46
6	E	429	429	163.28
6	E	429	429	163.29

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.590
C2	0.000	0.000	0.390
H3	0.000	1.020	0.810
H4	-0.883	-0.510	0.810
H5	0.883	-0.510	0.810

	Li1	C2	H3	H4	H5
Li1		1.9803	2.6083	2.6083	2.6083
C2	1.9803		1.1030	1.1030	1.1030
H3	2.6083	1.1030		1.7661	1.7661
H4	2.6083	1.1030	1.7661		1.7661
H5	2.6083	1.1030	1.7661	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.410	Li1	C2	H4	112.410
Li1	C2	H5	112.410	H3	C2	H4	106.380
H3	C2	H5	106.380	H4	C2	H5	106.380

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

using model chemistry: BLYP/daug-cc-pVTZ

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	0.054
2	C	-0.416
3	H	0.121
4	H	0.121
5	H	0.121

	x	y	z	Total
	0.000	0.000	-5.439	5.439
CHELPG
AIM
ESP

	x	y	z
x	5.757	0.000	0.000
y	0.000	5.758	0.001
z	0.000	0.001	9.149

<r²>	19.224
(<r²>)^1/2	4.384

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

using model chemistry: BLYP/daug-cc-pVTZ

States and conformations

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