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	hartrees
Energy at 0K	-589.401785
Energy at 298.15K
HF Energy	-589.401785
Nuclear repulsion energy	181.477828

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	2281	2267	38.65	117.45	0.11	0.20
2	A₁	769	765	71.04	11.54	0.00	0.01
3	A₁	366	364	54.14	0.97	0.52	0.69
4	E	904	899	223.55	1.18	0.75	0.86
4	E	904	899	223.54	1.18	0.75	0.86
5	E	762	757	13.08	5.52	0.75	0.86
5	E	762	757	13.09	5.52	0.75	0.86
6	E	256	255	10.32	0.64	0.75	0.86
6	E	256	255	10.32	0.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.342
H2	0.000	0.000	1.824
F3	0.000	1.527	-0.245
F4	1.322	-0.763	-0.245
F5	-1.322	-0.763	-0.245

	Si1	H2	F3	F4	F5
Si1		1.4820	1.6356	1.6356	1.6356
H2	1.4820		2.5712	2.5712	2.5712
F3	1.6356	2.5712		2.6444	2.6444
F4	1.6356	2.5712	2.6444		2.6444
F5	1.6356	2.5712	2.6444	2.6444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	Si1	F3	111.023	H2	Si1	F4	111.023
H2	Si1	F5	111.023	F3	Si1	F4	107.875
F3	Si1	F5	107.875	F4	Si1	F5	107.876

All results from a given calculation for SiHF₃ (trifluorosilane)

using model chemistry: PBEPBE/aug-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	1.205
2	H	0.323
3	F	-0.509
4	F	-0.509
5	F	-0.509

	x	y	z	Total
	0.000	0.000	1.665	1.665
CHELPG
AIM
ESP

<r²>	87.523
(<r²>)^1/2	9.355

All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for SiHF₃ (trifluorosilane)