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All results from a given calculation for SiH3OH (silanol)

using model chemistry: MP3=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-366.656767
Energy at 298.15K 
HF Energy-366.184538
Nuclear repulsion energy64.856562
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/6-311G**
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' 4043 4043 79.22      
2 A' 2356 2356 112.65      
3 A' 2312 2312 110.01      
4 A' 1062 1062 279.53      
5 A' 1019 1019 135.54      
6 A' 917 917 9.81      
7 A' 865 865 210.43      
8 A' 698 698 100.52      
9 A" 2302 2302 202.97      
10 A" 989 989 118.03      
11 A" 759 759 106.08      
12 A" 200 200 119.71      

Unscaled Zero Point Vibrational Energy (zpe) 8759.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8759.9 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/6-311G**
ABC
2.61604 0.46166 0.45258

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 -0.530 0.000
O2 0.030 1.121 0.000
H3 1.439 -0.943 0.000
H4 -0.649 -1.080 1.190
H5 -0.649 -1.080 -1.190
H6 -0.813 1.562 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.65111.46811.47651.47652.2554
O21.65112.49902.59242.59240.9514
H31.46812.49902.40732.40733.3683
H41.47652.59242.40732.38052.9018
H51.47652.59242.40732.38052.9018
H62.25540.95143.36832.90182.9018

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 117.600 O2 Si1 H3 106.337
O2 Si1 H4 111.848 O2 Si1 H5 111.848
H3 Si1 H4 109.682 H3 Si1 H5 109.682
H4 Si1 H5 107.440
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability