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	hartrees
Energy at 0K	-589.343825
Energy at 298.15K
HF Energy	-589.343825
Nuclear repulsion energy	185.026098

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	2314	2276	88.21	83.79	0.18	0.31
2	A₁	825	811	62.82	6.59	0.00	0.00
3	A₁	399	393	55.48	1.07	0.71	0.83
4	E	1000	983	214.17	0.56	0.75	0.86
4	E	1000	983	214.16	0.56	0.75	0.86
5	E	821	808	16.03	10.54	0.75	0.86
5	E	821	808	16.03	10.54	0.75	0.86
6	E	286	281	9.97	0.69	0.75	0.86
6	E	286	281	9.97	0.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.328
H2	0.000	0.000	1.807
F3	0.000	1.499	-0.237
F4	1.298	-0.750	-0.237
F5	-1.298	-0.750	-0.237

	Si1	H2	F3	F4	F5
Si1		1.4797	1.6020	1.6020	1.6020
H2	1.4797		2.5349	2.5349	2.5349
F3	1.6020	2.5349		2.5968	2.5968
F4	1.6020	2.5349	2.5968		2.5969
F5	1.6020	2.5349	2.5968	2.5969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	Si1	F3	110.624	H2	Si1	F4	110.624
H2	Si1	F5	110.624	F3	Si1	F4	108.294
F3	Si1	F5	108.294	F4	Si1	F5	108.294

All results from a given calculation for SiHF₃ (trifluorosilane)

using model chemistry: PBEPBEultrafine/6-31G*

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	1.024
2	H	-0.073
3	F	-0.317
4	F	-0.317
5	F	-0.317

	x	y	z	Total
	0.000	0.000	1.247	1.247
CHELPG
AIM
ESP

<r²>	84.222
(<r²>)^1/2	9.177

All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for SiHF₃ (trifluorosilane)