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	hartrees
Energy at 0K	-500.111188
Energy at 298.15K	-500.114097
HF Energy	-500.111188
Nuclear repulsion energy	50.618317

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	2999	2999	23.11	148.24	0.00	0.00
2	A₁	1339	1339	13.63	1.05	0.29	0.45
3	A₁	671	671	24.60	13.07	0.29	0.45
4	E	3091	3091	7.25	59.74	0.75	0.86
4	E	3091	3091	7.25	59.74	0.75	0.86
5	E	1447	1447	5.15	8.74	0.75	0.86
5	E	1447	1447	5.15	8.74	0.75	0.86
6	E	994	994	2.79	3.74	0.75	0.86
6	E	994	994	2.79	3.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.148
Cl2	0.000	0.000	0.668
H3	0.000	1.037	-1.489
H4	0.898	-0.518	-1.489
H5	-0.898	-0.518	-1.489

	C1	Cl2	H3	H4	H5
C1		1.8157	1.0913	1.0913	1.0913
Cl2	1.8157		2.3928	2.3928	2.3928
H3	1.0913	2.3928		1.7957	1.7957
H4	1.0913	2.3928	1.7957		1.7957
H5	1.0913	2.3928	1.7957	1.7957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.197	Cl2	C1	H4	108.197
Cl2	C1	H5	108.197	H3	C1	H4	110.715
H3	C1	H5	110.715	H4	C1	H5	110.715

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

using model chemistry: BLYP/Def2TZVPP

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	-0.243
2	Cl	-0.173
3	H	0.139
4	H	0.139
5	H	0.139

	x	y	z	Total
	0.000	0.000	-1.899	1.899
CHELPG
AIM
ESP

<r²>	37.500
(<r²>)^1/2	6.124

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

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