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	hartrees
Energy at 0K	-7179.717268
Energy at 298.15K
HF Energy	-7179.717268
Nuclear repulsion energy	200.926870

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	2213	2110	71.36	214.52	0.00	0.00
2	A₁	896	854	367.52	16.24	0.67	0.80
3	A₁	367	350	20.97	14.52	0.23	0.37
4	E	2233	2129	80.82	80.88	0.75	0.86
4	E	2233	2129	80.83	80.87	0.75	0.86
5	E	909	867	39.53	22.84	0.75	0.86
5	E	909	867	39.53	22.84	0.75	0.86
6	E	584	557	9.15	10.90	0.75	0.86
6	E	584	557	9.15	10.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	-1.840
I2	0.000	0.000	0.618
H3	0.000	1.412	-2.334
H4	1.223	-0.706	-2.334
H5	-1.223	-0.706	-2.334

	Si1	I2	H3	H4	H5
Si1		2.4585	1.4960	1.4960	1.4960
I2	2.4585		3.2726	3.2726	3.2726
H3	1.4960	3.2726		2.4459	2.4459
H4	1.4960	3.2726	2.4459		2.4459
H5	1.4960	3.2726	2.4459	2.4459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	Si1	H3	109.271	I2	Si1	H4	109.271
I2	Si1	H5	109.271	H3	Si1	H4	109.671
H3	Si1	H5	109.671	H4	Si1	H5	109.671

All results from a given calculation for SiH₃I (Silyl Iodide)

using model chemistry: PBEPBE/3-21G*

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	0.186
2	I	-0.159
3	H	-0.009
4	H	-0.009
5	H	-0.009

	x	y	z	Total
	0.000	0.000	-0.999	0.999
CHELPG
AIM
ESP

<r²>	116.715
(<r²>)^1/2	10.803

All results from a given calculation for SiH3I (Silyl Iodide)

using model chemistry: PBEPBE/3-21G*

States and conformations

All results from a given calculation for SiH₃I (Silyl Iodide)