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	hartrees
Energy at 0K	-589.854590
Energy at 298.15K
HF Energy	-589.427941
Nuclear repulsion energy	188.075727

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	2402	2402	60.29	99.06	0.09	0.17
2	A₁	843	843	79.42	8.00	0.00	0.00
3	A₁	415	415	66.79	0.55	0.51	0.68
4	E	987	987	259.17	0.56	0.75	0.86
4	E	987	987	259.24	0.56	0.75	0.86
5	E	850	850	16.95	3.94	0.75	0.86
5	E	850	850	16.94	3.95	0.75	0.86
6	E	297	297	12.07	0.37	0.75	0.86
6	E	297	297	12.06	0.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.323
H2	0.000	0.000	1.774
F3	0.000	1.475	-0.233
F4	1.277	-0.737	-0.233
F5	-1.277	-0.737	-0.233

	Si1	H2	F3	F4	F5
Si1		1.4513	1.5763	1.5763	1.5763
H2	1.4513		2.4912	2.4912	2.4912
F3	1.5763	2.4912		2.5545	2.5545
F4	1.5763	2.4912	2.5545		2.5545
F5	1.5763	2.4912	2.5545	2.5545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	Si1	F3	110.668	H2	Si1	F4	110.669
H2	Si1	F5	110.669	F3	Si1	F4	108.248
F3	Si1	F5	108.248	F4	Si1	F5	108.248

All results from a given calculation for SiHF₃ (trifluorosilane)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pCVTZ

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	1.937
2	H	-0.048
3	F	-0.629
4	F	-0.629
5	F	-0.629

	x	y	z	Total
	0.000	0.000	1.383	1.383
CHELPG
AIM
ESP

<r²>	82.533
(<r²>)^1/2	9.085

All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pCVTZ

States and conformations

All results from a given calculation for SiHF₃ (trifluorosilane)