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	hartrees
Energy at 0K	-589.709481
Energy at 298.15K
HF Energy	-589.434028
Nuclear repulsion energy	188.071111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	2396	2396	65.30	86.15	0.12	0.21
2	A₁	850	850	80.35	5.30	0.00	0.00
3	A₁	418	418	68.67	0.74	0.63	0.77
4	E	998	998	258.68	0.40	0.75	0.86
4	E	998	998	258.66	0.40	0.75	0.86
5	E	848	848	20.37	5.52	0.75	0.86
5	E	848	848	20.37	5.52	0.75	0.86
6	E	301	301	12.05	0.50	0.75	0.86
6	E	301	301	12.05	0.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.322
H2	0.000	0.000	1.774
F3	0.000	1.475	-0.233
F4	1.278	-0.738	-0.233
F5	-1.278	-0.738	-0.233

	Si1	H2	F3	F4	F5
Si1		1.4522	1.5761	1.5761	1.5761
H2	1.4522		2.4908	2.4908	2.4908
F3	1.5761	2.4908		2.5553	2.5553
F4	1.5761	2.4908	2.5553		2.5553
F5	1.5761	2.4908	2.5553	2.5553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	Si1	F3	110.605	H2	Si1	F4	110.605
H2	Si1	F5	110.605	F3	Si1	F4	108.314
F3	Si1	F5	108.314	F4	Si1	F5	108.314

All results from a given calculation for SiHF₃ (trifluorosilane)

using model chemistry: B2PLYP/Def2TZVPP

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	Si	0.977
2	H	-0.073
3	F	-0.301
4	F	-0.301
5	F	-0.301

<r²>	82.498
(<r²>)^1/2	9.083

All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for SiHF₃ (trifluorosilane)