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	hartrees
Energy at 0K	-589.732334
Energy at 298.15K
HF Energy	-589.415996
Nuclear repulsion energy	187.299338

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	845	810	20.04	4.03	0.75	0.86
2	?_a	844	810	20.03	4.03	0.75	0.86
3	?_a	840	806	79.06	8.29	0.00	0.00
4	A₁	2401	2304	58.59	99.76	0.09	0.17
4	A₁	411	394	67.84	0.57	0.52	0.68
5	E	983	943	255.10	0.61	0.75	0.86
5	E	983	943	255.18	0.61	0.75	0.86
6	E	294	282	12.33	0.38	0.75	0.86
6	E	294	282	12.32	0.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.327
H2	0.000	0.000	1.780
F3	0.000	1.480	-0.235
F4	1.282	-0.740	-0.235
F5	-1.282	-0.740	-0.235

	Si1	H2	F3	F4	F5
Si1		1.4537	1.5833	1.5833	1.5833
H2	1.4537		2.5007	2.5007	2.5007
F3	1.5833	2.5007		2.5639	2.5639
F4	1.5833	2.5007	2.5639		2.5639
F5	1.5833	2.5007	2.5639	2.5639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	Si1	F3	110.785	H2	Si1	F4	110.785
H2	Si1	F5	110.785	F3	Si1	F4	108.126
F3	Si1	F5	108.126	F4	Si1	F5	108.126

All results from a given calculation for SiHF₃ (trifluorosilane)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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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HF vs MP2 Bad vib. Calc. vs exp. 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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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All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for SiHF₃ (trifluorosilane)