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	hartrees
Energy at 0K	-139.738292
Energy at 298.15K	-139.736300
HF Energy	-139.738292
Nuclear repulsion energy	37.269908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2168	2083	25.86
2	A₁	1192	1145	54.75
3	A₁	1016	977	41.00
4	E	2305	2215	31.43
5	E	2305	2215	31.43
6	E	1092	1049	0.38
7	E	1092	1049	0.38
8	E	923	887	1.43
9	E	923	887	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.630
F2	0.000	0.000	0.753
H3	0.000	1.032	-1.000
H4	0.893	-0.516	-1.000
H5	-0.893	-0.516	-1.000

	C1	F2	H3	H4	H5
C1		1.3828	1.0959	1.0959	1.0959
F2	1.3828		2.0337	2.0337	2.0337
H3	1.0959	2.0337		1.7868	1.7868
H4	1.0959	2.0337	1.7868		1.7868
H5	1.0959	2.0337	1.7868	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	D3	109.722	F2	C1	D4	109.722
F2	C1	D5	109.722	D3	C1	D4	109.219
D3	C1	D5	109.219	D4	C1	D5	109.219

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

using model chemistry: B3LYP/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	0.008
2	F	-0.317
3	H	0.103
4	H	0.103
5	H	0.103

	x	y	z	Total
	0.000	0.000	-1.702	1.702
CHELPG
AIM
ESP

<r²>	21.042
(<r²>)^1/2	4.587

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

using model chemistry: B3LYP/6-31G**

States and conformations

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