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All results from a given calculation for SiH3OH (silanol)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-366.426774
Energy at 298.15K 
HF Energy-366.141065
Nuclear repulsion energy64.368333
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 MP2/6-31G**
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' 3964 3713 81.47 79.15 0.27 0.42
2 A' 2375 2224 143.17 93.06 0.24 0.39
3 A' 2324 2176 127.65 144.46 0.08 0.15
4 A' 1074 1005 282.51 16.80 0.72 0.84
5 A' 1027 962 136.37 19.27 0.75 0.86
6 A' 931 871 54.29 10.02 0.73 0.84
7 A' 856 802 164.20 8.27 0.18 0.31
8 A' 713 667 84.06 5.65 0.71 0.83
9 A" 2318 2171 238.56 57.20 0.75 0.86
10 A" 998 935 114.42 21.66 0.75 0.86
11 A" 757 709 90.70 11.15 0.75 0.86
12 A" 223 209 122.47 2.51 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8779.1 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 8221.7 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 MP2/6-31G**
ABC
2.60462 0.45344 0.44452

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 -0.536 0.000
O2 0.030 1.133 0.000
H3 1.443 -0.937 0.000
H4 -0.643 -1.093 1.192
H5 -0.643 -1.093 -1.192
H6 -0.828 1.566 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.66861.46841.47781.47782.2700
O21.66862.50562.61282.61280.9613
H31.46842.50562.40762.40763.3791
H41.47782.61282.40762.38352.9191
H51.47782.61282.40762.38352.9191
H62.27000.96133.37912.91912.9191

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 116.763 O2 Si1 H3 105.836
O2 Si1 H4 112.136 O2 Si1 H5 112.136
H3 Si1 H4 109.609 H3 Si1 H5 109.609
H4 Si1 H5 107.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability