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	hartrees
Energy at 0K	-588.869744
Energy at 298.15K
HF Energy	-588.869744
Nuclear repulsion energy	103.139996

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	2171	2145	59.51	308.47	0.00	0.00
2	A₁	866	855	331.95	5.19	0.47	0.64
3	A₁	351	346	23.03	14.76	0.21	0.34
4	E	2192	2166	66.42	100.19	0.75	0.86
4	E	2192	2166	66.44	100.18	0.75	0.86
5	E	906	895	39.86	12.42	0.75	0.86
5	E	906	895	39.87	12.42	0.75	0.86
6	E	564	557	6.24	5.10	0.75	0.86
6	E	564	557	6.24	5.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	-1.840
I2	0.000	0.000	0.617
H3	0.000	1.413	-2.315
H4	1.223	-0.706	-2.315
H5	-1.223	-0.706	-2.315

	Si1	I2	H3	H4	H5
Si1		2.4569	1.4904	1.4904	1.4904
I2	2.4569		3.2546	3.2546	3.2546
H3	1.4904	3.2546		2.4468	2.4468
H4	1.4904	3.2546	2.4468		2.4468
H5	1.4904	3.2546	2.4468	2.4468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	Si1	H3	108.588	I2	Si1	H4	108.588
I2	Si1	H5	108.588	H3	Si1	H4	110.340
H3	Si1	H5	110.340	H4	Si1	H5	110.340

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.218
2	I	-0.135
3	H	-0.028
4	H	-0.028
5	H	-0.028

	x	y	z	Total
	0.000	0.000	-1.051	1.051
CHELPG
AIM
ESP

<r²>	104.756
(<r²>)^1/2	10.235

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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