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	hartrees
Energy at 0K	-139.642732
Energy at 298.15K	-139.640739
HF Energy	-139.642732
Nuclear repulsion energy	37.396899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2177	2091	23.88
2	A₁	1178	1131	55.04
3	A₁	1016	976	48.02
4	E	2323	2231	26.98
5	E	2323	2231	26.97
6	E	1073	1031	1.42
7	E	1073	1031	1.42
8	E	921	885	1.71
9	E	921	885	1.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.629
F2	0.000	0.000	0.749
H3	0.000	1.032	-0.990
H4	0.894	-0.516	-0.990
H5	-0.894	-0.516	-0.990

	C1	F2	H3	H4	H5
C1		1.3783	1.0933	1.0933	1.0933
F2	1.3783		2.0227	2.0227	2.0227
H3	1.0933	2.0227		1.7872	1.7872
H4	1.0933	2.0227	1.7872		1.7872
H5	1.0933	2.0227	1.7872	1.7872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	D3	109.308	F2	C1	D4	109.308
F2	C1	D5	109.308	D3	C1	D4	109.634
D3	C1	D5	109.634	D4	C1	D5	109.634

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

using model chemistry: HSEh1PBE/6-311G**

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	-0.048
2	F	-0.279
3	H	0.109
4	H	0.109
5	H	0.109

	x	y	z	Total
	0.000	0.000	-1.853	1.853
CHELPG
AIM
ESP

<r²>	20.994
(<r²>)^1/2	4.582

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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