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	hartrees
Energy at 0K	-139.596864
Energy at 298.15K	-139.594879
HF Energy	-139.596864
Nuclear repulsion energy	37.429443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2191	2083	25.67
2	A₁	1217	1157	60.20
3	A₁	1032	982	37.10
4	E	2334	2220	30.19
5	E	2334	2220	30.19
6	E	1106	1052	0.56
7	E	1106	1052	0.56
8	E	931	885	1.29
9	E	931	885	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.626
F2	0.000	0.000	0.749
H3	0.000	1.032	-0.994
H4	0.894	-0.516	-0.994
H5	-0.894	-0.516	-0.994

	C1	F2	H3	H4	H5
C1		1.3742	1.0958	1.0958	1.0958
F2	1.3742		2.0254	2.0254	2.0254
H3	1.0958	2.0254		1.7874	1.7874
H4	1.0958	2.0254	1.7874		1.7874
H5	1.0958	2.0254	1.7874	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	D3	109.655	F2	C1	D4	109.655
F2	C1	D5	109.655	D3	C1	D4	109.287
D3	C1	D5	109.287	D4	C1	D5	109.287

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

using model chemistry: HSEh1PBE/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	-0.176
2	F	-0.310
3	H	0.162
4	H	0.162
5	H	0.162

	x	y	z	Total
	0.000	0.000	-1.714	1.714
CHELPG
AIM
ESP

<r²>	20.900
(<r²>)^1/2	4.572

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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