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All results from a given calculation for SiH3OH (silanol)

using model chemistry: B2PLYP=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/STO-3G
 hartrees
Energy at 0K-362.446850
Energy at 298.15K 
HF Energy-362.417628
Nuclear repulsion energy63.648236
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 B2PLYP=FULL/STO-3G
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' 3799 3799 48.08 49.01 0.30 0.46
2 A' 2760 2760 20.49 38.47 0.60 0.75
3 A' 2669 2669 23.54 65.97 0.05 0.10
4 A' 1292 1292 13.89 9.48 0.71 0.83
5 A' 1168 1168 127.19 20.49 0.75 0.86
6 A' 1129 1129 227.47 11.83 0.75 0.86
7 A' 865 865 4.83 6.62 0.30 0.46
8 A' 746 746 74.61 3.94 0.71 0.83
9 A" 2709 2709 46.33 40.37 0.75 0.86
10 A" 1131 1131 76.20 20.77 0.75 0.86
11 A" 757 757 75.83 8.27 0.75 0.86
12 A" 294 294 57.86 7.87 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9658.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9658.6 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 B2PLYP=FULL/STO-3G
ABC
2.61173 0.44151 0.43048

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.036 -0.546 0.000
O2 0.036 1.168 0.000
H3 1.417 -0.943 0.000
H4 -0.623 -1.088 1.166
H5 -0.623 -1.088 -1.166
H6 -0.953 1.410 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.71411.43731.44471.44472.1914
O21.71412.52302.62422.62421.0176
H31.43732.52302.35422.35423.3395
H41.44472.62422.35422.33102.7767
H51.44472.62422.35422.33102.7767
H62.19141.01763.33952.77672.7767

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 103.737 O2 Si1 H3 106.040
O2 Si1 H4 112.069 O2 Si1 H5 112.069
H3 Si1 H4 109.544 H3 Si1 H5 109.544
H4 Si1 H5 107.555
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability