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	hartrees
Energy at 0K	-47.403156
Energy at 298.15K	-47.405520
HF Energy	-47.403156
Nuclear repulsion energy	16.112132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2958	2869	85.64
2	A₁	1077	1044	36.52
3	A₁	629	611	16.87
4	E	3023	2933	42.93
4	E	3023	2933	42.93
5	E	1422	1380	8.03
5	E	1422	1380	8.03
6	E	439	426	192.38
6	E	439	426	192.39

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.592
C2	0.000	0.000	0.387
H3	0.000	1.022	0.819
H4	-0.885	-0.511	0.819
H5	0.885	-0.511	0.819

	Li1	C2	H3	H4	H5
Li1		1.9786	2.6183	2.6183	2.6183
C2	1.9786		1.1098	1.1098	1.1098
H3	2.6183	1.1098		1.7708	1.7708
H4	2.6183	1.1098	1.7708		1.7708
H5	2.6183	1.1098	1.7708	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.900	Li1	C2	H4	112.900
Li1	C2	H5	112.900	H3	C2	H4	105.836
H3	C2	H5	105.836	H4	C2	H5	105.836

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

using model chemistry: B3LYPultrafine/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	0.000	0.000	-5.309	5.309
CHELPG
AIM
ESP

	x	y	z
x	4.691	0.000	0.000
y	0.000	4.691	-0.000
z	0.000	-0.000	6.566

<r²>	18.980
(<r²>)^1/2	4.357

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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