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	hartrees
Energy at 0K	-499.896861
Energy at 298.15K	-499.899792
HF Energy	-499.896861
Nuclear repulsion energy	51.096157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3000	2978	23.23
2	A₁	1327	1318	9.28
3	A₁	716	711	22.07
4	E	3096	3073	5.66
4	E	3096	3073	5.66
5	E	1430	1419	6.05
5	E	1430	1419	6.05
6	E	993	986	3.39
6	E	993	986	3.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.130
Cl2	0.000	0.000	0.660
H3	0.000	1.037	-1.478
H4	0.898	-0.519	-1.478
H5	-0.898	-0.519	-1.478

	C1	Cl2	H3	H4	H5
C1		1.7902	1.0940	1.0940	1.0940
Cl2	1.7902		2.3766	2.3766	2.3766
H3	1.0940	2.3766		1.7964	1.7964
H4	1.0940	2.3766	1.7964		1.7964
H5	1.0940	2.3766	1.7964	1.7964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.555	Cl2	C1	H4	108.555
Cl2	C1	H5	108.555	H3	C1	H4	110.372
H3	C1	H5	110.372	H4	C1	H5	110.372

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

using model chemistry: PBEPBE/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	-0.207
2	Cl	-0.160
3	H	0.123
4	H	0.123
5	H	0.123

	x	y	z	Total
	0.000	0.000	-1.867	1.867
CHELPG
AIM
ESP

<r²>	36.913
(<r²>)^1/2	6.076

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

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

States and conformations

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