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	hartrees
Energy at 0K	-589.807431
Energy at 298.15K
HF Energy	-589.807431
Nuclear repulsion energy	185.569034

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	2313	2278	62.36	107.04	0.10	0.18
2	A₁	800	788	74.47	9.40	0.00	0.00
3	A₁	400	394	59.60	0.68	0.49	0.66
4	E	938	924	246.16	0.68	0.75	0.86
4	E	938	924	246.20	0.68	0.75	0.86
5	E	813	801	12.41	4.66	0.75	0.86
5	E	813	801	12.41	4.66	0.75	0.86
6	E	286	281	10.77	0.44	0.75	0.86
6	E	286	281	10.76	0.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.326
H2	0.000	0.000	1.793
F3	0.000	1.496	-0.236
F4	1.295	-0.748	-0.236
F5	-1.295	-0.748	-0.236

	Si1	H2	F3	F4	F5
Si1		1.4667	1.5976	1.5976	1.5976
H2	1.4667		2.5203	2.5203	2.5203
F3	1.5976	2.5203		2.5903	2.5903
F4	1.5976	2.5203	2.5903		2.5903
F5	1.5976	2.5203	2.5903	2.5903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	Si1	F3	110.595	H2	Si1	F4	110.595
H2	Si1	F5	110.595	F3	Si1	F4	108.324
F3	Si1	F5	108.324	F4	Si1	F5	108.324

All results from a given calculation for SiHF₃ (trifluorosilane)

using model chemistry: B97D3/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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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	1.652
2	H	0.026
3	F	-0.560
4	F	-0.560
5	F	-0.560

	x	y	z	Total
	0.000	0.000	1.365	1.365
CHELPG
AIM
ESP

<r²>	84.338
(<r²>)^1/2	9.184

All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for SiHF₃ (trifluorosilane)