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	hartrees
Energy at 0K	-589.730991
Energy at 298.15K
HF Energy	-589.730991
Nuclear repulsion energy	183.117050

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	2362	2264	56.23	86.06	0.17	0.29
2	A₁	826	792	74.16	4.73	0.00	0.00
3	A₁	390	374	72.43	1.10	0.71	0.83
4	E	986	945	217.12	0.39	0.75	0.86
4	E	986	945	217.11	0.38	0.75	0.86
5	E	806	772	23.55	9.13	0.75	0.86
5	E	806	772	23.55	9.13	0.75	0.86
6	E	277	266	13.57	0.70	0.75	0.86
6	E	277	266	13.57	0.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.337
H2	0.000	0.000	1.807
F3	0.000	1.514	-0.242
F4	1.311	-0.757	-0.242
F5	-1.311	-0.757	-0.242

	Si1	H2	F3	F4	F5
Si1		1.4698	1.6207	1.6207	1.6207
H2	1.4698		2.5474	2.5474	2.5474
F3	1.6207	2.5474		2.6218	2.6218
F4	1.6207	2.5474	2.6218		2.6218
F5	1.6207	2.5474	2.6218	2.6218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	Si1	F3	110.934	H2	Si1	F4	110.934
H2	Si1	F5	110.934	F3	Si1	F4	107.969
F3	Si1	F5	107.969	F4	Si1	F5	107.969

All results from a given calculation for SiHF₃ (trifluorosilane)

using model chemistry: mPW1PW91/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	0.974
2	H	-0.067
3	F	-0.303
4	F	-0.303
5	F	-0.303

	x	y	z	Total
	0.000	0.000	1.649	1.649
CHELPG
AIM
ESP

<r²>	85.837
(<r²>)^1/2	9.265

All results from a given calculation for SiHF3 (trifluorosilane)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for SiHF₃ (trifluorosilane)