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	hartrees
Energy at 0K	-139.733916
Energy at 298.15K	-139.731924
HF Energy	-139.733916
Nuclear repulsion energy	37.268933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2174	2083	25.99
2	A₁	1203	1152	54.55
3	A₁	1016	974	42.37
4	E	2311	2214	32.87
5	E	2311	2214	32.87
6	E	1105	1059	0.35
7	E	1105	1059	0.35
8	E	925	886	1.44
9	E	925	886	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.630
F2	0.000	0.000	0.753
H3	0.000	1.033	-0.998
H4	0.894	-0.516	-0.998
H5	-0.894	-0.516	-0.998

	C1	F2	H3	H4	H5
C1		1.3827	1.0965	1.0965	1.0965
F2	1.3827		2.0329	2.0329	2.0329
H3	1.0965	2.0329		1.7888	1.7888
H4	1.0965	2.0329	1.7888		1.7888
H5	1.0965	2.0329	1.7888	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	D3	109.627	F2	C1	D4	109.627
F2	C1	D5	109.627	D3	C1	D4	109.315
D3	C1	D5	109.315	D4	C1	D5	109.315

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

using model chemistry: B3LYPultrafine/6-31G*

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	-0.119
2	F	-0.310
3	H	0.143
4	H	0.143
5	H	0.143

	x	y	z	Total
	0.000	0.000	-1.713	1.713
CHELPG
AIM
ESP

<r²>	21.038
(<r²>)^1/2	4.587

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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