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All results from a given calculation for SiH3OH (silanol)

using model chemistry: MP2/6-31G(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 MP2/6-31G(2df,p)
 hartrees
Energy at 0K-366.501824
Energy at 298.15K 
HF Energy-366.157355
Nuclear repulsion energy64.711821
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(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' 3947 3728 101.82 65.61 0.26 0.41
2 A' 2337 2207 99.72 90.12 0.22 0.36
3 A' 2294 2166 94.96 134.70 0.08 0.15
4 A' 1042 984 205.11 5.06 0.73 0.84
5 A' 1016 960 103.97 10.04 0.75 0.86
6 A' 938 886 48.33 7.41 0.64 0.78
7 A' 859 811 149.61 7.09 0.17 0.29
8 A' 707 667 70.28 4.00 0.68 0.81
9 A" 2286 2159 169.08 50.10 0.75 0.86
10 A" 992 937 84.32 11.98 0.75 0.86
11 A" 736 696 71.84 7.44 0.75 0.86
12 A" 222 209 103.16 1.45 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8687.1 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 8205.0 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(2df,p)
ABC
2.59309 0.46032 0.45111

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 -0.531 0.000
O2 0.030 1.124 0.000
H3 1.448 -0.925 0.000
H4 -0.642 -1.088 1.195
H5 -0.642 -1.088 -1.195
H6 -0.829 1.547 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.65491.47161.47971.47972.2485
O21.65492.49182.60202.60200.9578
H31.47162.49182.41322.41323.3611
H41.47972.60202.41322.38932.8988
H51.47972.60202.41322.38932.8988
H62.24850.95783.36112.89882.8988

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 116.205 O2 Si1 H3 105.539
O2 Si1 H4 112.100 O2 Si1 H5 112.100
H3 Si1 H4 109.703 H3 Si1 H5 109.703
H4 Si1 H5 107.678
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability