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	hartrees
Energy at 0K	-589.858385
Energy at 298.15K
HF Energy	-589.858385
Nuclear repulsion energy	183.291319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	?_a	803	803	15.96	4.95	0.75	0.86
2	?_a	803	803	15.96	4.95	0.75	0.86
3	?_a	800	800	78.40	9.88	0.00	0.00
4	A₁	2349	2349	43.48	107.70	0.10	0.19
4	A₁	383	383	63.47	0.70	0.52	0.68
5	E	935	935	242.80	0.77	0.75	0.86
5	E	935	935	242.80	0.77	0.75	0.86
6	E	268	268	12.10	0.48	0.75	0.86
6	E	268	268	12.10	0.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.340
H2	0.000	0.000	1.806
F3	0.000	1.511	-0.243
F4	1.309	-0.756	-0.243
F5	-1.309	-0.756	-0.243

	Si1	H2	F3	F4	F5
Si1		1.4668	1.6196	1.6196	1.6196
H2	1.4668		2.5463	2.5463	2.5463
F3	1.6196	2.5463		2.6175	2.6175
F4	1.6196	2.5463	2.6175		2.6175
F5	1.6196	2.5463	2.6175	2.6175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	Si1	F3	111.081	H2	Si1	F4	111.081
H2	Si1	F5	111.081	F3	Si1	F4	107.815
F3	Si1	F5	107.815	F4	Si1	F5	107.815

All results from a given calculation for SiHF₃ (trifluorosilane)

using model chemistry: B3LYP/daug-cc-pVDZ

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	1.196
2	H	0.421
3	F	-0.539
4	F	-0.539
5	F	-0.539

	x	y	z	Total
	0.000	0.000	1.732	1.732
CHELPG
AIM
ESP

<r²>	86.153
(<r²>)^1/2	9.282

All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: B3LYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for SiHF₃ (trifluorosilane)