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	hartrees
Energy at 0K	-500.089926
Energy at 298.15K	-500.092882
HF Energy	-500.089926
Nuclear repulsion energy	51.418562

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	3074	3074	22.90	143.88	0.00	0.00
2	A₁	1376	1376	10.58	0.86	0.36	0.53
3	A₁	743	743	25.24	12.02	0.28	0.43
4	E	3175	3175	5.14	56.88	0.75	0.86
4	E	3175	3175	5.14	56.88	0.75	0.86
5	E	1476	1476	6.31	8.34	0.75	0.86
5	E	1476	1476	6.31	8.34	0.75	0.86
6	E	1027	1027	3.12	2.82	0.75	0.86
6	E	1027	1027	3.12	2.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.123
Cl2	0.000	0.000	0.656
H3	0.000	1.030	-1.470
H4	0.892	-0.515	-1.470
H5	-0.892	-0.515	-1.470

	C1	Cl2	H3	H4	H5
C1		1.7793	1.0865	1.0865	1.0865
Cl2	1.7793		2.3619	2.3619	2.3619
H3	1.0865	2.3619		1.7837	1.7837
H4	1.0865	2.3619	1.7837		1.7837
H5	1.0865	2.3619	1.7837	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.579	Cl2	C1	H4	108.579
Cl2	C1	H5	108.579	H3	C1	H4	110.349
H3	C1	H5	110.349	H4	C1	H5	110.349

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

using model chemistry: B3PW91/Def2TZVPP

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	-0.234
2	Cl	-0.165
3	H	0.133
4	H	0.133
5	H	0.133

	x	y	z	Total
	0.000	0.000	-1.912	1.912
CHELPG
AIM
ESP

<r²>	36.510
(<r²>)^1/2	6.042

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

using model chemistry: B3PW91/Def2TZVPP

States and conformations

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