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	hartrees
Energy at 0K	-47.419412
Energy at 298.15K	-47.421757
HF Energy	-47.419412
Nuclear repulsion energy	16.231854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2950	2856	83.23
2	A₁	1111	1075	13.29
3	A₁	627	607	24.86
4	E	3007	2912	57.73
4	E	3007	2912	57.74
5	E	1458	1412	7.32
5	E	1458	1412	7.32
6	E	423	410	180.44
6	E	423	410	180.42

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.482
C2	0.000	0.000	0.417
H3	0.000	1.042	0.648
H4	-0.902	-0.521	0.648
H5	0.902	-0.521	0.648

	Li1	C2	H3	H4	H5
Li1		1.8999	2.3711	2.3711	2.3711
C2	1.8999		1.0669	1.0669	1.0669
H3	2.3711	1.0669		1.8044	1.8044
H4	2.3711	1.0669	1.8044		1.8044
H5	2.3711	1.0669	1.8044	1.8044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	102.454	Li1	C2	H4	102.454
Li1	C2	H5	102.454	H3	C2	H4	115.483
H3	C2	H5	115.483	H4	C2	H5	115.483

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

using model chemistry: TPSSh/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	0.255
2	C	-0.414
3	H	0.053
4	H	0.053
5	H	0.053

	x	y	z	Total
	0.000	0.000	-5.528	5.528
CHELPG
AIM
ESP

<r²>	18.722
(<r²>)^1/2	4.327

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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