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	hartrees
Energy at 0K	-22.356652
Energy at 298.15K	-22.359556
HF Energy	-22.356652
Nuclear repulsion energy	19.035991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3090	2992	31.66	170.80	0.01	0.03
2	A₁	1380	1336	13.11	0.86	0.58	0.73
3	A₁	653	632	29.05	30.72	0.34	0.51
4	E	3222	3120	28.11	68.94	0.75	0.86
4	E	3222	3120	28.12	68.95	0.75	0.86
5	E	1478	1431	9.37	19.48	0.75	0.86
5	E	1478	1431	9.36	19.48	0.75	0.86
6	E	1008	976	8.53	15.21	0.75	0.86
6	E	1008	976	8.53	15.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.199
Cl2	0.000	0.000	0.692
H3	0.000	1.048	-1.523
H4	0.908	-0.524	-1.523
H5	-0.908	-0.524	-1.523

	C1	Cl2	H3	H4	H5
C1		1.8906	1.0970	1.0970	1.0970
Cl2	1.8906		2.4499	2.4499	2.4499
H3	1.0970	2.4499		1.8155	1.8155
H4	1.0970	2.4499	1.8155		1.8155
H5	1.0970	2.4499	1.8155	1.8155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	107.168	Cl2	C1	H4	107.168
Cl2	C1	H5	107.168	H3	C1	H4	111.673
H3	C1	H5	111.673	H4	C1	H5	111.673

All results from a given calculation for CH₃Cl (Methyl chloride)

using model chemistry: B3LYP/CEP-31G

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	C	-0.517
2	Cl	-0.120
3	H	0.213
4	H	0.213
5	H	0.213

	x	y	z	Total
	0.000	0.000	-2.656	2.656
CHELPG
AIM
ESP

<r²>	30.946
(<r²>)^1/2	5.563

All results from a given calculation for CH3Cl (Methyl chloride)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for CH₃Cl (Methyl chloride)