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	hartrees
Energy at 0K	-47.378554
Energy at 298.15K	-47.380911
HF Energy	-47.378554
Nuclear repulsion energy	16.105213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2970	2866	75.75
2	A₁	1081	1043	14.67
3	A₁	629	607	24.53
4	E	3046	2939	42.64
4	E	3046	2939	42.64
5	E	1419	1369	6.57
5	E	1419	1369	6.57
6	E	435	420	191.54
6	E	435	420	191.55

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.595
C2	0.000	0.000	0.386
H3	0.000	1.020	0.822
H4	-0.884	-0.510	0.822
H5	0.884	-0.510	0.822

	Li1	C2	H3	H4	H5
Li1		1.9808	2.6237	2.6237	2.6237
C2	1.9808		1.1098	1.1098	1.1098
H3	2.6237	1.1098		1.7674	1.7674
H4	2.6237	1.1098	1.7674		1.7674
H5	2.6237	1.1098	1.7674	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	113.151	Li1	C2	H4	113.151
Li1	C2	H5	113.151	H3	C2	H4	105.554
H3	C2	H5	105.554	H4	C2	H5	105.554

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

using model chemistry: B3PW91/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	0.243
2	C	-0.314
3	H	0.024
4	H	0.024
5	H	0.024

	x	y	z	Total
	0.000	0.000	-5.455	5.455
CHELPG
AIM
ESP

<r²>	18.848
(<r²>)^1/2	4.341

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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