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	hartrees
Energy at 0K	-494.356323
Energy at 298.15K	-494.359241
HF Energy	-494.356323
Nuclear repulsion energy	49.982512

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	3244	2963	0.01	39.89	0.02	0.03
2	A₁	1456	1331	5.09	2.77	0.75	0.85
3	A₁	818	748	15.04	10.91	0.33	0.50
4	E	3432	3136	0.03	24.85	0.75	0.86
4	E	3432	3136	0.03	24.85	0.75	0.86
5	E	1591	1453	7.14	14.83	0.75	0.86
5	E	1591	1453	7.14	14.83	0.75	0.86
6	E	1054	963	0.70	5.20	0.75	0.86
6	E	1054	963	0.70	5.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.160
Cl2	0.000	0.000	0.676
H3	0.000	1.051	-1.512
H4	0.910	-0.525	-1.512
H5	-0.910	-0.525	-1.512

	C1	Cl2	H3	H4	H5
C1		1.8363	1.1080	1.1080	1.1080
Cl2	1.8363		2.4271	2.4271	2.4271
H3	1.1080	2.4271		1.8199	1.8199
H4	1.1080	2.4271	1.8199		1.8199
H5	1.1080	2.4271	1.8199	1.8199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.501	Cl2	C1	H4	108.501
Cl2	C1	H5	108.501	H3	C1	H4	110.424
H3	C1	H5	110.424	H4	C1	H5	110.424

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

using model chemistry: PBEPBE/STO-3G

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	-0.201
2	Cl	-0.146
3	H	0.116
4	H	0.116
5	H	0.116

	x	y	z	Total
	0.000	0.000	-2.125	2.125
CHELPG
AIM
ESP

<r²>	37.188
(<r²>)^1/2	6.098

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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