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	hartrees
Energy at 0K	-47.428198
Energy at 298.15K	-47.430560
HF Energy	-47.428198
Nuclear repulsion energy	16.280385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2962	2869	78.39
2	A₁	1090	1056	4.69
3	A₁	631	611	23.93
4	E	3020	2926	43.97
4	E	3020	2926	43.96
5	E	1447	1402	4.58
5	E	1447	1402	4.58
6	E	435	421	168.40
6	E	435	421	168.40

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.578
C2	0.000	0.000	0.386
H3	0.000	1.013	0.806
H4	-0.877	-0.506	0.806
H5	0.877	-0.506	0.806

	Li1	C2	H3	H4	H5
Li1		1.9644	2.5908	2.5908	2.5908
C2	1.9644		1.0963	1.0963	1.0963
H3	2.5908	1.0963		1.7538	1.7538
H4	2.5908	1.0963	1.7538		1.7538
H5	2.5908	1.0963	1.7538	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.545	Li1	C2	H4	112.545
Li1	C2	H5	112.545	H3	C2	H4	106.230
H3	C2	H5	106.230	H4	C2	H5	106.230

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

using model chemistry: B3LYP/cc-pVQZ

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
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Number	Element	Mulliken
1	Li	0.384
2	C	-0.549
3	H	0.055
4	H	0.055
5	H	0.055

	x	y	z	Total
	0.000	0.000	-5.553	5.553
CHELPG
AIM
ESP

<r²>	18.769
(<r²>)^1/2	4.332

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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