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	hartrees
Energy at 0K	-47.361915
Energy at 298.15K	-47.364239
HF Energy	-47.361915
Nuclear repulsion energy	16.175496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2990	2864	75.71
2	A₁	1074	1029	1.17
3	A₁	619	592	33.76
4	E	3066	2937	45.86
4	E	3066	2937	45.86
5	E	1413	1354	4.10
5	E	1413	1354	4.10
6	E	419	401	159.04
6	E	419	401	159.05

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.590
C2	0.000	0.000	0.386
H3	0.000	1.016	0.818
H4	-0.880	-0.508	0.818
H5	0.880	-0.508	0.818

	Li1	C2	H3	H4	H5
Li1		1.9758	2.6131	2.6131	2.6131
C2	1.9758		1.1038	1.1038	1.1038
H3	2.6131	1.1038		1.7594	1.7594
H4	2.6131	1.1038	1.7594		1.7594
H5	2.6131	1.1038	1.7594	1.7594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	113.027	Li1	C2	H4	113.027
Li1	C2	H5	113.027	H3	C2	H4	105.693
H3	C2	H5	105.693	H4	C2	H5	105.693

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

using model chemistry: B1B95/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	0.194
2	C	0.636
3	H	-0.276
4	H	-0.276
5	H	-0.276

	x	y	z	Total
	0.000	0.000	-5.733	5.733
CHELPG
AIM
ESP

	x	y	z
x	4.991	0.000	0.000
y	0.000	4.991	-0.001
z	0.000	-0.001	6.844

<r²>	18.892
(<r²>)^1/2	4.347

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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