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	hartrees
Energy at 0K	-500.080362
Energy at 298.15K	-500.083320
HF Energy	-500.080362
Nuclear repulsion energy	51.182296

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	3079	2965	25.72	127.67	0.00	0.01
2	A₁	1387	1336	14.33	2.89	0.52	0.68
3	A₁	735	708	29.16	13.59	0.32	0.49
4	E	3183	3066	6.53	59.05	0.75	0.86
4	E	3183	3066	6.53	59.06	0.75	0.86
5	E	1473	1419	6.73	11.76	0.75	0.86
5	E	1473	1419	6.73	11.76	0.75	0.86
6	E	1034	996	6.96	4.91	0.75	0.86
6	E	1034	996	6.96	4.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.131
Cl2	0.000	0.000	0.659
H3	0.000	1.032	-1.475
H4	0.894	-0.516	-1.475
H5	-0.894	-0.516	-1.475

	C1	Cl2	H3	H4	H5
C1		1.7900	1.0879	1.0879	1.0879
Cl2	1.7900		2.3708	2.3708	2.3708
H3	1.0879	2.3708		1.7873	1.7873
H4	1.0879	2.3708	1.7873		1.7873
H5	1.0879	2.3708	1.7873	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.463	Cl2	C1	H4	108.463
Cl2	C1	H5	108.463	H3	C1	H4	110.460
H3	C1	H5	110.460	H4	C1	H5	110.460

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	-0.396
2	Cl	-0.126
3	H	0.174
4	H	0.174
5	H	0.174

	x	y	z	Total
	0.000	0.000	-2.091	2.091
CHELPG
AIM
ESP

<r²>	36.954
(<r²>)^1/2	6.079

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)