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All results from a given calculation for SiH3OH (silanol)

using model chemistry: MP3=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-366.552681
Energy at 298.15K 
HF Energy-366.157843
Nuclear repulsion energy65.038512
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 MP3=FULL/6-31G(2df,p)
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' 4020 4020 95.10      
2 A' 2339 2339 95.55      
3 A' 2296 2296 86.97      
4 A' 1037 1037 197.84      
5 A' 1015 1015 103.28      
6 A' 942 942 30.51      
7 A' 878 878 179.65      
8 A' 706 706 71.38      
9 A" 2290 2290 159.91      
10 A" 991 991 81.88      
11 A" 738 738 75.96      
12 A" 221 221 105.68      

Unscaled Zero Point Vibrational Energy (zpe) 8737.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8737.8 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 MP3=FULL/6-31G(2df,p)
ABC
2.60906 0.46544 0.45634

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 -0.528 0.000
O2 0.030 1.116 0.000
H3 1.444 -0.928 0.000
H4 -0.644 -1.080 1.193
H5 -0.644 -1.080 -1.193
H6 -0.815 1.554 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.64341.46941.47721.47722.2471
O21.64342.48522.58782.58780.9522
H31.46942.48522.40932.40933.3565
H41.47722.58782.40932.38622.8966
H51.47722.58782.40932.38622.8966
H62.24710.95223.35652.89662.8966

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 117.437 O2 Si1 H3 105.816
O2 Si1 H4 111.933 O2 Si1 H5 111.933
H3 Si1 H4 109.702 H3 Si1 H5 109.702
H4 Si1 H5 107.740
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability