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	hartrees
Energy at 0K	-589.409994
Energy at 298.15K
HF Energy	-589.409994
Nuclear repulsion energy	188.492671

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	2350	2249	63.51	68.78	0.15	0.26
2	A₁	858	821	68.27	5.34	0.00	0.00
3	A₁	418	400	60.05	0.57	0.68	0.81
4	E	1020	977	210.34	0.38	0.75	0.86
4	E	1020	977	210.35	0.38	0.75	0.86
5	E	831	796	23.73	5.58	0.75	0.86
5	E	831	796	23.73	5.57	0.75	0.86
6	E	301	288	10.27	0.36	0.75	0.86
6	E	301	288	10.27	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.321
H2	0.000	0.000	1.786
F3	0.000	1.471	-0.233
F4	1.274	-0.736	-0.233
F5	-1.274	-0.736	-0.233

	Si1	H2	F3	F4	F5
Si1		1.4648	1.5720	1.5720	1.5720
H2	1.4648		2.4980	2.4980	2.4980
F3	1.5720	2.4980		2.5480	2.5480
F4	1.5720	2.4980	2.5480		2.5480
F5	1.5720	2.4980	2.5480	2.5480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	Si1	F3	110.638	H2	Si1	F4	110.638
H2	Si1	F5	110.638	F3	Si1	F4	108.279
F3	Si1	F5	108.279	F4	Si1	F5	108.279

All results from a given calculation for SiHF₃ (trifluorosilane)

using model chemistry: PBE1PBE/6-31G(2df,p)

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	0.548
2	H	0.020
3	F	-0.189
4	F	-0.189
5	F	-0.189

	x	y	z	Total
	0.000	0.000	1.148	1.148
CHELPG
AIM
ESP

<r²>	81.603
(<r²>)^1/2	9.033

All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for SiHF₃ (trifluorosilane)