return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiH3OH (silanol)

using model chemistry: MP4/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-366.519508
Energy at 298.15K 
HF Energy-366.164066
Nuclear repulsion energy63.156716
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP4/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3809 3721        
2 A' 2316 2263        
3 A' 2261 2209        
4 A' 1037 1013        
5 A' 994 971        
6 A' 938 917        
7 A' 853 833        
8 A' 704 688        
9 A" 2259 2207        
10 A" 961 939        
11 A" 738 721        
12 A" 229 223        

Unscaled Zero Point Vibrational Energy (zpe) 8549.6 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 8352.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP4/aug-cc-pVDZ
ABC
2.51625 0.43457 0.42616

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.031 -0.552 0.000
O2 0.031 1.160 0.000
H3 1.468 -0.931 0.000
H4 -0.652 -1.093 1.213
H5 -0.652 -1.093 -1.213
H6 -0.843 1.572 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.71231.48591.49371.49372.2973
O21.71232.53722.64852.64850.9662
H31.48592.53722.44812.44813.4068
H41.49372.64852.44812.42662.9346
H51.49372.64852.44812.42662.9346
H62.29730.96623.40682.93462.9346

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 115.264 O2 Si1 H3 104.770
O2 Si1 H4 111.217 O2 Si1 H5 111.217
H3 Si1 H4 110.491 H3 Si1 H5 110.491
H4 Si1 H5 108.636
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability