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	hartrees
Energy at 0K	-499.916089
Energy at 298.15K	-499.913958
HF Energy	-499.916089
Nuclear repulsion energy	51.196097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2208	2123	16.45
2	A₁	1016	977	13.82
3	A₁	716	689	19.11
4	E	2380	2288	1.93
4	E	2380	2288	1.93
5	E	1043	1003	3.36
5	E	1043	1003	3.36
6	E	763	733	0.53
6	E	763	733	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.128
Cl2	0.000	0.000	0.658
H3	0.000	1.038	-1.472
H4	0.899	-0.519	-1.472
H5	-0.899	-0.519	-1.472

	C1	Cl2	H3	H4	H5
C1		1.7862	1.0939	1.0939	1.0939
Cl2	1.7862		2.3698	2.3698	2.3698
H3	1.0939	2.3698		1.7986	1.7986
H4	1.0939	2.3698	1.7986		1.7986
H5	1.0939	2.3698	1.7986	1.7986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	D3	108.324	Cl2	C1	D4	108.324
Cl2	C1	D5	108.324	D3	C1	D4	110.594
D3	C1	D5	110.594	D4	C1	D5	110.594

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

using model chemistry: PBE1PBE/aug-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	0.223
2	Cl	-0.136
3	H	-0.029
4	H	-0.029
5	H	-0.029

	x	y	z	Total
	0.000	0.000	-1.984	1.984
CHELPG
AIM
ESP

<r²>	36.840
(<r²>)^1/2	6.070

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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