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	hartrees
Energy at 0K	-47.330466
Energy at 298.15K	-47.332802
HF Energy	-47.271444
Nuclear repulsion energy	16.105770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2982	2982	79.37
2	A₁	1078	1078	5.17
3	A₁	613	613	26.46
4	E	3054	3054	48.57
4	E	3054	3054	48.50
5	E	1426	1426	5.08
5	E	1426	1426	5.08
6	E	426	426	161.74
6	E	426	426	161.83

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.600
C2	0.000	0.000	0.391
H3	0.000	1.021	0.817
H4	-0.884	-0.511	0.817
H5	0.884	-0.511	0.817

	Li1	C2	H3	H4	H5
Li1		1.9914	2.6241	2.6241	2.6241
C2	1.9914		1.1063	1.1063	1.1063
H3	2.6241	1.1063		1.7684	1.7684
H4	2.6241	1.1063	1.7684		1.7684
H5	2.6241	1.1063	1.7684	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.645	Li1	C2	H4	112.645
Li1	C2	H5	112.645	H3	C2	H4	106.119
H3	C2	H5	106.119	H4	C2	H5	106.119

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

using model chemistry: B2PLYP/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	Li	0.216
2	C	0.653
3	H	-0.290
4	H	-0.290
5	H	-0.290

	x	y	z	Total
	0.000	0.000	-5.753	5.753
CHELPG
AIM
ESP

	x	y	z
x	5.110	0.000	-0.001
y	0.000	5.109	0.002
z	-0.001	0.002	7.261

<r²>	19.167
(<r²>)^1/2	4.378

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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