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	hartrees
Energy at 0K	-139.568034
Energy at 298.15K	-139.566027
HF Energy	-139.568034
Nuclear repulsion energy	36.607971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2206	2110	16.55
2	A₁	1168	1118	21.05
3	A₁	986	944	41.73
4	E	2363	2260	23.72
5	E	2363	2260	23.72
6	E	1116	1068	2.12
7	E	1116	1068	2.12
8	E	896	857	0.73
9	E	896	857	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.654
F2	0.000	0.000	0.771
H3	0.000	1.033	-1.007
H4	0.895	-0.517	-1.007
H5	-0.895	-0.517	-1.007

	C1	F2	H3	H4	H5
C1		1.4250	1.0920	1.0920	1.0920
F2	1.4250		2.0571	2.0571	2.0571
H3	1.0920	2.0571		1.7894	1.7894
H4	1.0920	2.0571	1.7894		1.7894
H5	1.0920	2.0571	1.7894	1.7894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	D3	108.910	F2	C1	D4	108.910
F2	C1	D5	108.910	D3	C1	D4	110.026
D3	C1	D5	110.026	D4	C1	D5	110.026

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	-0.150
2	F	-0.361
3	H	0.170
4	H	0.170
5	H	0.170

	x	y	z	Total
	0.000	0.000	-2.252	2.252
CHELPG
AIM
ESP

<r²>	21.559
(<r²>)^1/2	4.643

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)