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	hartrees
Energy at 0K	-139.598550
Energy at 298.15K	-139.596570
HF Energy	-139.500392
Nuclear repulsion energy	37.274441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2206	2094	24.42
2	A₁	1214	1152	52.97
3	A₁	1022	970	42.42
4	E	2351	2231	30.28
5	E	2351	2231	30.29
6	E	1124	1067	0.29
7	E	1124	1067	0.29
8	E	934	886	1.64
9	E	934	886	1.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.632
F2	0.000	0.000	0.753
H3	0.000	1.031	-0.995
H4	0.893	-0.515	-0.995
H5	-0.893	-0.515	-0.995

	C1	F2	H3	H4	H5
C1		1.3851	1.0930	1.0930	1.0930
F2	1.3851		2.0295	2.0295	2.0295
H3	1.0930	2.0295		1.7857	1.7857
H4	1.0930	2.0295	1.7857		1.7857
H5	1.0930	2.0295	1.7857	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	D3	109.399	F2	C1	D4	109.399
F2	C1	D5	109.399	D3	C1	D4	109.543
D3	C1	D5	109.543	D4	C1	D5	109.543

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

using model chemistry: B2PLYP/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	-0.115
2	F	-0.328
3	H	0.148
4	H	0.148
5	H	0.148

	x	y	z	Total
	0.000	0.000	-1.787	1.787
CHELPG
AIM
ESP

<r²>	21.052
(<r²>)^1/2	4.588

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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