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	hartrees
Energy at 0K	-500.076806
Energy at 298.15K	-500.079706
HF Energy	-500.076806
Nuclear repulsion energy	50.242187

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	2986	2990	22.59	138.30	0.01	0.01
2	A₁	1307	1309	18.21	3.11	0.35	0.52
3	A₁	674	675	26.34	12.48	0.31	0.48
4	E	3091	3096	7.34	65.89	0.75	0.86
4	E	3091	3096	7.34	65.89	0.75	0.86
5	E	1410	1412	4.90	13.48	0.75	0.86
5	E	1410	1412	4.90	13.48	0.75	0.86
6	E	975	977	3.16	6.08	0.75	0.86
6	E	975	977	3.16	6.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.154
Cl2	0.000	0.000	0.672
H3	0.000	1.049	-1.499
H4	0.908	-0.524	-1.499
H5	-0.908	-0.524	-1.499

	C1	Cl2	H3	H4	H5
C1		1.8265	1.1043	1.1043	1.1043
Cl2	1.8265		2.4116	2.4116	2.4116
H3	1.1043	2.4116		1.8169	1.8169
H4	1.1043	2.4116	1.8169		1.8169
H5	1.1043	2.4116	1.8169	1.8169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.207	Cl2	C1	H4	108.207
Cl2	C1	H5	108.207	H3	C1	H4	110.705
H3	C1	H5	110.705	H4	C1	H5	110.705

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

using model chemistry: BLYP/cc-pVDZ

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	-0.045
2	Cl	-0.152
3	H	0.066
4	H	0.066
5	H	0.066

	x	y	z	Total
	0.000	0.000	-1.881	1.881
CHELPG
AIM
ESP

<r²>	37.669
(<r²>)^1/2	6.138

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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