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	hartrees
Energy at 0K	-500.048923
Energy at 298.15K	-500.051881
HF Energy	-500.048923
Nuclear repulsion energy	51.299557

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	3081	2962	20.43	106.24	0.00	0.01
2	A₁	1374	1321	13.14	2.35	0.45	0.62
3	A₁	748	720	25.92	11.99	0.24	0.39
4	E	3190	3067	4.05	55.59	0.75	0.86
4	E	3190	3067	4.05	55.59	0.75	0.86
5	E	1475	1418	5.47	11.87	0.75	0.86
5	E	1475	1418	5.47	11.87	0.75	0.86
6	E	1026	986	3.46	4.27	0.75	0.86
6	E	1026	986	3.46	4.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.126
Cl2	0.000	0.000	0.657
H3	0.000	1.033	-1.472
H4	0.895	-0.516	-1.472
H5	-0.895	-0.516	-1.472

	C1	Cl2	H3	H4	H5
C1		1.7833	1.0895	1.0895	1.0895
Cl2	1.7833		2.3670	2.3670	2.3670
H3	1.0895	2.3670		1.7891	1.7891
H4	1.0895	2.3670	1.7891		1.7891
H5	1.0895	2.3670	1.7891	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.540	Cl2	C1	H4	108.540
Cl2	C1	H5	108.540	H3	C1	H4	110.387
H3	C1	H5	110.387	H4	C1	H5	110.387

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.412
2	Cl	-0.151
3	H	0.188
4	H	0.188
5	H	0.188

	x	y	z	Total
	0.000	0.000	-1.972	1.972
CHELPG
AIM
ESP

<r²>	36.505
(<r²>)^1/2	6.042

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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