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	hartrees
Energy at 0K	-500.109073
Energy at 298.15K	-500.106966
HF Energy	-500.109073
Nuclear repulsion energy	51.267376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2223	2116	17.62
2	A₁	1061	1010	17.88
3	A₁	716	681	20.92
4	E	2390	2275	2.39
4	E	2390	2275	2.39
5	E	1078	1026	3.98
5	E	1078	1026	3.98
6	E	786	748	1.01
6	E	786	748	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.127
Cl2	0.000	0.000	0.658
H3	0.000	1.031	-1.475
H4	0.893	-0.515	-1.475
H5	-0.893	-0.515	-1.475

	C1	Cl2	H3	H4	H5
C1		1.7852	1.0882	1.0882	1.0882
Cl2	1.7852		2.3694	2.3694	2.3694
H3	1.0882	2.3694		1.7857	1.7857
H4	1.0882	2.3694	1.7857		1.7857
H5	1.0882	2.3694	1.7857	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	D3	108.657	Cl2	C1	D4	108.657
Cl2	C1	D5	108.657	D3	C1	D4	110.273
D3	C1	D5	110.273	D4	C1	D5	110.273

All results from a given calculation for CD₃Cl (methyl chloride d3)

using model chemistry: mPW1PW91/6-31+G**

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	-0.613
2	Cl	-0.021
3	H	0.211
4	H	0.211
5	H	0.211

	x	y	z	Total
	0.000	0.000	-2.133	2.133
CHELPG
AIM
ESP

<r²>	36.794
(<r²>)^1/2	6.066

All results from a given calculation for CD3Cl (methyl chloride d3)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for CD₃Cl (methyl chloride d3)