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	hartrees
Energy at 0K	-138.826612
Energy at 298.15K	-138.824629
HF Energy	-138.826612
Nuclear repulsion energy	36.757960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2187	2099	17.21
2	A₁	1212	1163	23.10
3	A₁	1018	977	27.03
4	E	2311	2218	29.08
5	E	2311	2218	29.08
6	E	1136	1091	1.46
7	E	1136	1091	1.46
8	E	915	878	0.26
9	E	915	878	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.642
F2	0.000	0.000	0.769
H3	0.000	1.028	-1.023
H4	0.890	-0.514	-1.023
H5	-0.890	-0.514	-1.023

	C1	F2	H3	H4	H5
C1		1.4107	1.0960	1.0960	1.0960
F2	1.4107		2.0653	2.0653	2.0653
H3	1.0960	2.0653		1.7800	1.7800
H4	1.0960	2.0653	1.7800		1.7800
H5	1.0960	2.0653	1.7800	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	D3	110.331	F2	C1	D4	110.331
F2	C1	D5	110.331	D3	C1	D4	108.598
D3	C1	D5	108.598	D4	C1	D5	108.598

All results from a given calculation for CD₃F (methylfluoride-d3)

using model chemistry: PBE1PBE/3-21G*

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	-0.308
2	F	-0.311
3	H	0.206
4	H	0.206
5	H	0.206

	x	y	z	Total
	0.000	0.000	-1.931	1.931
CHELPG
AIM
ESP

<r²>	21.441
(<r²>)^1/2	4.630

All results from a given calculation for CD3F (methylfluoride-d3)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for CD₃F (methylfluoride-d3)