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	hartrees
Energy at 0K	-47.109201
Energy at 298.15K	-47.111662
HF Energy	-47.109201
Nuclear repulsion energy	16.014792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2903	2854	95.35
2	A₁	1090	1072	136.70
3	A₁	617	607	0.08
4	E	2979	2928	36.01
4	E	2979	2928	36.02
5	E	1507	1482	11.80
5	E	1507	1482	11.80
6	E	499	490	314.51
6	E	499	490	314.50

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.615
C2	0.000	0.000	0.402
H3	0.000	1.029	0.812
H4	-0.891	-0.515	0.812
H5	0.891	-0.515	0.812

	Li1	C2	H3	H4	H5
Li1		2.0168	2.6364	2.6364	2.6364
C2	2.0168		1.1080	1.1080	1.1080
H3	2.6364	1.1080		1.7826	1.7826
H4	2.6364	1.1080	1.7826		1.7826
H5	2.6364	1.1080	1.7826	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	111.742	Li1	C2	H4	111.742
Li1	C2	H5	111.742	H3	C2	H4	107.108
H3	C2	H5	107.108	H4	C2	H5	107.108

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

using model chemistry: B97D3/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	Li	0.376
2	C	-0.859
3	H	0.161
4	H	0.161
5	H	0.161

	x	y	z	Total
	0.000	0.000	-4.402	4.402
CHELPG
AIM
ESP

<r²>	19.576
(<r²>)^1/2	4.425

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

using model chemistry: B97D3/3-21G

States and conformations

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