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	hartrees
Energy at 0K	-500.076107
Energy at 298.15K	-500.079068
HF Energy	-500.076107
Nuclear repulsion energy	51.194379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3081	2966	29.74
2	A₁	1407	1355	14.37
3	A₁	736	709	29.09
4	E	3184	3065	8.90
4	E	3184	3065	8.90
5	E	1493	1437	7.09
5	E	1493	1437	7.09
6	E	1048	1009	7.95
6	E	1048	1009	7.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.130
Cl2	0.000	0.000	0.659
H3	0.000	1.031	-1.477
H4	0.893	-0.515	-1.477
H5	-0.893	-0.515	-1.477

	C1	Cl2	H3	H4	H5
C1		1.7890	1.0878	1.0878	1.0878
Cl2	1.7890		2.3720	2.3720	2.3720
H3	1.0878	2.3720		1.7856	1.7856
H4	1.0878	2.3720	1.7856		1.7856
H5	1.0878	2.3720	1.7856	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.621	Cl2	C1	H4	108.621
Cl2	C1	H5	108.621	H3	C1	H4	110.308
H3	C1	H5	110.308	H4	C1	H5	110.308

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

using model chemistry: B3PW91/6-311G*

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	-0.703
2	Cl	-0.102
3	H	0.268
4	H	0.268
5	H	0.268

	x	y	z	Total
	0.000	0.000	-2.105	2.105
CHELPG
AIM
ESP

<r²>	36.962
(<r²>)^1/2	6.080

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

using model chemistry: B3PW91/6-311G*

States and conformations

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