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	hartrees
Energy at 0K	-139.606100
Energy at 298.15K	-139.604098
HF Energy	-139.606100
Nuclear repulsion energy	37.332582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2178	2095	24.30
2	A₁	1174	1129	67.15
3	A₁	1014	976	35.82
4	E	2327	2238	25.32
5	E	2327	2238	25.32
6	E	1059	1019	0.95
7	E	1059	1019	0.95
8	E	913	879	2.00
9	E	913	879	2.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.626
F2	0.000	0.000	0.750
H3	0.000	1.038	-0.996
H4	0.899	-0.519	-0.996
H5	-0.899	-0.519	-0.996

	C1	F2	H3	H4	H5
C1		1.3756	1.1021	1.1021	1.1021
F2	1.3756		2.0312	2.0312	2.0312
H3	1.1021	2.0312		1.7980	1.7980
H4	1.1021	2.0312	1.7980		1.7980
H5	1.1021	2.0312	1.7980	1.7980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	D3	109.629	F2	C1	D4	109.629
F2	C1	D5	109.629	D3	C1	D4	109.313
D3	C1	D5	109.313	D4	C1	D5	109.313

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

using model chemistry: HSEh1PBE/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	0.129
2	F	-0.254
3	H	0.042
4	H	0.042
5	H	0.042

	x	y	z	Total
	0.000	0.000	-1.720	1.720
CHELPG
AIM
ESP

<r²>	20.998
(<r²>)^1/2	4.582

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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