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	hartrees
Energy at 0K	-500.044984
Energy at 298.15K	-500.047945
HF Energy	-500.044984
Nuclear repulsion energy	51.192808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3091	2962	22.55
2	A₁	1399	1341	13.91
3	A₁	745	714	27.22
4	E	3201	3068	5.83
4	E	3201	3068	5.83
5	E	1490	1428	7.03
5	E	1490	1428	7.03
6	E	1040	997	4.78
6	E	1040	997	4.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.129
Cl2	0.000	0.000	0.659
H3	0.000	1.032	-1.478
H4	0.894	-0.516	-1.478
H5	-0.894	-0.516	-1.478

	C1	Cl2	H3	H4	H5
C1		1.7877	1.0898	1.0898	1.0898
Cl2	1.7877		2.3735	2.3735	2.3735
H3	1.0898	2.3735		1.7878	1.7878
H4	1.0898	2.3735	1.7878		1.7878
H5	1.0898	2.3735	1.7878	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.715	Cl2	C1	H4	108.715
Cl2	C1	H5	108.715	H3	C1	H4	110.217
H3	C1	H5	110.217	H4	C1	H5	110.217

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

using model chemistry: B3PW91/6-31G**

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	-0.479
2	Cl	-0.079
3	H	0.186
4	H	0.186
5	H	0.186

	x	y	z	Total
	0.000	0.000	-2.065	2.065
CHELPG
AIM
ESP

<r²>	36.692
(<r²>)^1/2	6.057

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

using model chemistry: B3PW91/6-31G**

States and conformations

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