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	hartrees
Energy at 0K	-47.408403
Energy at 298.15K	-47.410754
HF Energy	-47.408403
Nuclear repulsion energy	16.290584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2994	2994	71.89
2	A₁	1104	1104	0.29
3	A₁	647	647	36.75
4	E	3063	3063	51.60
4	E	3063	3063	51.70
5	E	1454	1454	3.75
5	E	1454	1454	3.75
6	E	423	423	171.94
6	E	423	423	171.99

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.577
C2	0.000	0.000	0.385
H3	0.000	1.011	0.807
H4	-0.876	-0.506	0.807
H5	0.876	-0.506	0.807

	Li1	C2	H3	H4	H5
Li1		1.9624	2.5901	2.5901	2.5901
C2	1.9624		1.0959	1.0959	1.0959
H3	2.5901	1.0959		1.7517	1.7517
H4	2.5901	1.0959	1.7517		1.7517
H5	2.5901	1.0959	1.7517	1.7517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.655	Li1	C2	H4	112.655
Li1	C2	H5	112.655	H3	C2	H4	106.108
H3	C2	H5	106.108	H4	C2	H5	106.108

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

using model chemistry: wB97X-D/cc-pVQZ

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	0.478
2	C	-0.346
3	H	-0.044
4	H	-0.044
5	H	-0.044

	x	y	z	Total
	0.000	0.000	-5.728	5.728
CHELPG
AIM
ESP

	x	y	z
x	4.717	0.000	0.000
y	0.000	4.718	0.001
z	0.000	0.001	6.077

<r²>	18.563
(<r²>)^1/2	4.308

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

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

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