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	hartrees
Energy at 0K	-139.625744
Energy at 298.15K	-139.623748
HF Energy	-139.518465
Nuclear repulsion energy	37.076200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2212	2107	26.91
2	A₁	1156	1101	43.39
3	A₁	993	946	72.06
4	E	2373	2260	19.59
5	E	2373	2260	19.60
6	E	1105	1053	1.15
7	E	1105	1053	1.15
8	E	919	875	2.37
9	E	919	875	2.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.643
F2	0.000	0.000	0.758
H3	0.000	1.034	-0.986
H4	0.896	-0.517	-0.986
H5	-0.896	-0.517	-0.986

	C1	F2	H3	H4	H5
C1		1.4007	1.0896	1.0896	1.0896
F2	1.4007		2.0274	2.0274	2.0274
H3	1.0896	2.0274		1.7912	1.7912
H4	1.0896	2.0274	1.7912		1.7912
H5	1.0896	2.0274	1.7912	1.7912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	D3	108.353	F2	C1	D4	108.353
F2	C1	D5	108.353	D3	C1	D4	110.565
D3	C1	D5	110.565	D4	C1	D5	110.566

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

using model chemistry: B2PLYP/6-31+G**

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	-0.079
2	F	-0.341
3	H	0.140
4	H	0.140
5	H	0.140

	x	y	z	Total
	0.000	0.000	-2.132	2.132
CHELPG
AIM
ESP

<r²>	21.431
(<r²>)^1/2	4.629

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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