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	hartrees
Energy at 0K	-500.166746
Energy at 298.15K	-500.169762
HF Energy	-500.166746
Nuclear repulsion energy	51.095531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3072	3072	23.45
2	A₁	1377	1377	11.49
3	A₁	711	711	26.51
4	E	3165	3165	4.01
4	E	3165	3165	4.01
5	E	1483	1483	6.08
5	E	1483	1483	6.08
6	E	1027	1027	2.14
6	E	1027	1027	2.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.135
Cl2	0.000	0.000	0.661
H3	0.000	1.030	-1.476
H4	0.892	-0.515	-1.476
H5	-0.892	-0.515	-1.476

	C1	Cl2	H3	H4	H5
C1		1.7965	1.0847	1.0847	1.0847
Cl2	1.7965		2.3719	2.3719	2.3719
H3	1.0847	2.3719		1.7839	1.7839
H4	1.0847	2.3719	1.7839		1.7839
H5	1.0847	2.3719	1.7839	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.279	Cl2	C1	H4	108.279
Cl2	C1	H5	108.279	H3	C1	H4	110.637
H3	C1	H5	110.637	H4	C1	H5	110.637

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

using model chemistry: B3LYP/aug-cc-pV(T+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	-0.482
2	Cl	-0.205
3	H	0.229
4	H	0.229
5	H	0.229

	x	y	z	Total
	0.000	0.000	-1.965	1.965
CHELPG
AIM
ESP

<r²>	37.053
(<r²>)^1/2	6.087

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

using model chemistry: B3LYP/aug-cc-pV(T+d)Z

States and conformations

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