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All results from a given calculation for SiH3OH (silanol)

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-311G*
 hartrees
Energy at 0K-367.001848
Energy at 298.15K 
HF Energy-366.867939
Nuclear repulsion energy64.544749
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=FULLultrafine/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' 3917 3917 67.42 88.56 0.30 0.46
2 A' 2301 2301 110.76 131.83 0.22 0.36
3 A' 2246 2246 118.64 179.88 0.10 0.19
4 A' 1047 1047 265.46 19.23 0.73 0.84
5 A' 992 992 132.92 24.86 0.75 0.86
6 A' 916 916 16.25 13.31 0.70 0.82
7 A' 831 831 215.97 9.30 0.30 0.47
8 A' 706 706 95.36 8.55 0.74 0.85
9 A" 2235 2235 209.93 82.68 0.75 0.86
10 A" 963 963 106.39 27.89 0.75 0.86
11 A" 740 740 93.91 16.84 0.75 0.86
12 A" 222 222 149.56 2.90 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8557.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8557.5 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=FULLultrafine/6-311G*
ABC
2.61571 0.45622 0.44784

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.029 -0.534 0.000
O2 0.029 1.122 0.000
H3 1.447 -0.934 0.000
H4 -0.648 -1.097 1.195
H5 -0.648 -1.097 -1.195
H6 -0.787 1.621 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.65631.47381.48421.48422.3046
O21.65632.49842.60972.60970.9566
H31.47382.49842.41772.41773.3948
H41.48422.60972.41772.38922.9723
H51.48422.60972.41772.38922.9723
H62.30460.95663.39482.97232.9723

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 121.445 O2 Si1 H3 105.766
O2 Si1 H4 112.288 O2 Si1 H5 112.288
H3 Si1 H4 109.643 H3 Si1 H5 109.643
H4 Si1 H5 107.202
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability