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	hartrees
Energy at 0K	-500.127209
Energy at 298.15K
HF Energy	-500.127209
Nuclear repulsion energy	51.377186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3092	3092	22.76
2	A₁	1363	1363	12.95
3	A₁	756	756	27.08
4	E	3209	3209	3.84
4	E	3209	3209	3.84
5	E	1459	1459	6.91
5	E	1459	1459	6.91
6	E	1021	1021	4.07
6	E	1021	1021	4.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.120
Cl2	0.000	0.000	0.655
H3	0.000	1.037	-1.472
H4	0.898	-0.519	-1.472
H5	-0.898	-0.519	-1.472

	C1	Cl2	H3	H4	H5
C1		1.7757	1.0955	1.0955	1.0955
Cl2	1.7757		2.3670	2.3670	2.3670
H3	1.0955	2.3670		1.7969	1.7969
H4	1.0955	2.3670	1.7969		1.7969
H5	1.0955	2.3670	1.7969	1.7969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.733	Cl2	C1	H4	108.733
Cl2	C1	H5	108.733	H3	C1	H4	110.200
H3	C1	H5	110.200	H4	C1	H5	110.200

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

using model chemistry: mPW1PW91/cc-pV(D+d)Z

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	-0.138
2	Cl	-0.151
3	H	0.096
4	H	0.096
5	H	0.096

	x	y	z	Total
	0.000	0.000	-1.907	1.907
CHELPG
AIM
ESP

<r²>	36.437
(<r²>)^1/2	6.036

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

using model chemistry: mPW1PW91/cc-pV(D+d)Z

States and conformations

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