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	hartrees
Energy at 0K	-500.111650
Energy at 298.15K	-500.114563
HF Energy	-500.111650
Nuclear repulsion energy	50.618153

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	2996	2979	22.66	141.20	0.00	0.00
2	A₁	1339	1331	11.96	0.01	0.18	0.31
3	A₁	672	668	25.12	15.67	0.17	0.29
4	E	3087	3070	4.78	55.05	0.75	0.86
4	E	3087	3070	4.78	55.06	0.75	0.86
5	E	1449	1441	5.47	4.15	0.75	0.86
5	E	1449	1441	5.47	4.15	0.75	0.86
6	E	997	992	2.33	0.84	0.75	0.86
6	E	997	992	2.33	0.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.149
Cl2	0.000	0.000	0.668
H3	0.000	1.037	-1.487
H4	0.898	-0.518	-1.487
H5	-0.898	-0.518	-1.487

	C1	Cl2	H3	H4	H5
C1		1.8163	1.0907	1.0907	1.0907
Cl2	1.8163		2.3916	2.3916	2.3916
H3	1.0907	2.3916		1.7958	1.7958
H4	1.0907	2.3916	1.7958		1.7958
H5	1.0907	2.3916	1.7958	1.7958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.098	Cl2	C1	H4	108.098
Cl2	C1	H5	108.098	H3	C1	H4	110.809
H3	C1	H5	110.809	H4	C1	H5	110.809

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

using model chemistry: BLYP/6-311+G(3df,2p)

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	-0.364
2	Cl	-0.207
3	H	0.190
4	H	0.190
5	H	0.190

	x	y	z	Total
	0.000	0.000	-1.934	1.934
CHELPG
AIM
ESP

<r²>	37.644
(<r²>)^1/2	6.135

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

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

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