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	hartrees
Energy at 0K	-500.066471
Energy at 298.15K	-500.069428
HF Energy	-500.066471
Nuclear repulsion energy	51.120110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3075	3075	22.26
2	A₁	1353	1353	13.00
3	A₁	742	742	26.86
4	E	3194	3194	3.91
4	E	3194	3194	3.91
5	E	1451	1451	6.93
5	E	1451	1451	6.93
6	E	1013	1013	4.04
6	E	1013	1013	4.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.129
Cl2	0.000	0.000	0.659
H3	0.000	1.039	-1.478
H4	0.900	-0.520	-1.478
H5	-0.900	-0.520	-1.478

	C1	Cl2	H3	H4	H5
C1		1.7877	1.0964	1.0964	1.0964
Cl2	1.7877		2.3764	2.3764	2.3764
H3	1.0964	2.3764		1.7999	1.7999
H4	1.0964	2.3764	1.7999		1.7999
H5	1.0964	2.3764	1.7999	1.7999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.589	Cl2	C1	H4	108.589
Cl2	C1	H5	108.589	H3	C1	H4	110.339
H3	C1	H5	110.339	H4	C1	H5	110.339

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

using model chemistry: B3PW91/cc-pCVDZ

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	-0.124
2	Cl	-0.159
3	H	0.094
4	H	0.094
5	H	0.094

	x	y	z	Total
	0.000	0.000	-1.949	1.949
CHELPG
AIM
ESP

<r²>	36.704
(<r²>)^1/2	6.058

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

using model chemistry: B3PW91/cc-pCVDZ

States and conformations

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