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	hartrees
Energy at 0K	-47.384073
Energy at 298.15K	-47.386502
HF Energy	-47.384073
Nuclear repulsion energy	16.251755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3000	2839	53.96
2	A₁	1112	1052	0.49
3	A₁	642	607	37.91
4	E	3071	2906	39.98
4	E	3071	2906	40.55
5	E	1462	1383	0.22
5	E	1462	1383	0.17
6	E	468	443	169.74
6	E	468	442	170.79

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.586
C2	0.000	0.000	0.388
H3	0.000	1.012	0.810
H4	-0.876	-0.506	0.810
H5	0.876	-0.506	0.810

	Li1	C2	H3	H4	H5
Li1		1.9741	2.6005	2.6005	2.6005
C2	1.9741		1.0962	1.0962	1.0962
H3	2.6005	1.0962		1.7527	1.7527
H4	2.6005	1.0962	1.7527		1.7527
H5	2.6005	1.0962	1.7527	1.7527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.608	Li1	C2	H4	112.608
Li1	C2	H5	112.608	H3	C2	H4	106.160
H3	C2	H5	106.160	H4	C2	H5	106.160

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

using model chemistry: M06-2X/TZVP

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	0.540
2	C	-0.866
3	H	0.109
4	H	0.109
5	H	0.109

	x	y	z	Total
	0.000	0.000	-5.606	5.606
CHELPG
AIM
ESP

	x	y	z
x	3.683	0.000	0.000
y	0.000	3.678	-0.011
z	0.000	-0.011	5.502

<r²>	18.716
(<r²>)^1/2	4.326

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

using model chemistry: M06-2X/TZVP

States and conformations

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