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	hartrees
Energy at 0K	-138.813927
Energy at 298.15K	-138.811911
HF Energy	-138.813927
Nuclear repulsion energy	36.427920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2108	2010	21.99
2	A₁	1174	1120	21.95
3	A₁	981	936	26.47
4	E	2221	2118	35.59
5	E	2221	2118	35.59
6	E	1101	1050	1.16
7	E	1101	1050	1.16
8	E	889	848	0.04
9	E	889	848	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.646
F2	0.000	0.000	0.776
H3	0.000	1.035	-1.038
H4	0.896	-0.518	-1.038
H5	-0.896	-0.518	-1.038

	C1	F2	H3	H4	H5
C1		1.4220	1.1068	1.1068	1.1068
F2	1.4220		2.0884	2.0884	2.0884
H3	1.1068	2.0884		1.7929	1.7929
H4	1.1068	2.0884	1.7929		1.7929
H5	1.1068	2.0884	1.7929	1.7929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	D3	110.734	F2	C1	D4	110.734
F2	C1	D5	110.734	D3	C1	D4	108.179
D3	C1	D5	108.179	D4	C1	D5	108.179

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

using model chemistry: PBEPBE/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	-0.314
2	F	-0.269
3	H	0.194
4	H	0.194
5	H	0.194

	x	y	z	Total
	0.000	0.000	-1.728	1.728
CHELPG
AIM
ESP

<r²>	21.745
(<r²>)^1/2	4.663

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

using model chemistry: PBEPBE/3-21G*

States and conformations

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