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	hartrees
Energy at 0K	-589.856242
Energy at 298.15K
HF Energy	-589.856242
Nuclear repulsion energy	183.176338

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	2348	2278	41.66	109.00	0.10	0.19
2	A₁	799	775	80.08	9.26	0.00	0.00
3	A₁	382	371	63.02	0.77	0.53	0.69
4	E	935	907	247.15	0.87	0.75	0.86
4	E	935	907	247.16	0.87	0.75	0.86
5	E	803	780	14.67	5.13	0.75	0.86
5	E	803	780	14.67	5.13	0.75	0.86
6	E	268	260	11.91	0.51	0.75	0.86
6	E	268	260	11.91	0.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.341
H2	0.000	0.000	1.808
F3	0.000	1.512	-0.244
F4	1.309	-0.756	-0.244
F5	-1.309	-0.756	-0.244

	Si1	H2	F3	F4	F5
Si1		1.4675	1.6208	1.6208	1.6208
H2	1.4675		2.5487	2.5487	2.5487
F3	1.6208	2.5487		2.6185	2.6185
F4	1.6208	2.5487	2.6185		2.6185
F5	1.6208	2.5487	2.6185	2.6185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	Si1	F3	111.136	H2	Si1	F4	111.136
H2	Si1	F5	111.136	F3	Si1	F4	107.756
F3	Si1	F5	107.756	F4	Si1	F5	107.756

All results from a given calculation for SiHF₃ (trifluorosilane)

using model chemistry: B3LYPultrafine/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	1.402
2	H	0.321
3	F	-0.574
4	F	-0.574
5	F	-0.574

	x	y	z	Total
	0.000	0.000	1.740	1.740
CHELPG
AIM
ESP

<r²>	86.201
(<r²>)^1/2	9.284

All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for SiHF₃ (trifluorosilane)