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	hartrees
Energy at 0K	-499.966603
Energy at 298.15K	-499.969570
HF Energy	-499.966603
Nuclear repulsion energy	51.498789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3082	3082	22.83
2	A₁	1377	1377	9.22
3	A₁	752	752	24.75
4	E	3183	3183	4.73
4	E	3183	3183	4.73
5	E	1478	1478	6.71
5	E	1478	1478	6.71
6	E	1030	1030	3.20
6	E	1030	1030	3.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.121
Cl2	0.000	0.000	0.655
H3	0.000	1.029	-1.468
H4	0.892	-0.515	-1.468
H5	-0.892	-0.515	-1.468

	C1	Cl2	H3	H4	H5
C1		1.7757	1.0862	1.0862	1.0862
Cl2	1.7757		2.3587	2.3587	2.3587
H3	1.0862	2.3587		1.7831	1.7831
H4	1.0862	2.3587	1.7831		1.7831
H5	1.0862	2.3587	1.7831	1.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.602	Cl2	C1	H4	108.602
Cl2	C1	H5	108.602	H3	C1	H4	110.327
H3	C1	H5	110.327	H4	C1	H5	110.327

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

using model chemistry: HSEh1PBE/cc-pCVTZ

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	-0.259
2	Cl	-0.153
3	H	0.137
4	H	0.137
5	H	0.137

	x	y	z	Total
	0.000	0.000	-1.914	1.914
CHELPG
AIM
ESP

<r²>	36.455
(<r²>)^1/2	6.038

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

using model chemistry: HSEh1PBE/cc-pCVTZ

States and conformations

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