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All results from a given calculation for SiH3OH (silanol)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-366.931996
Energy at 298.15K 
HF Energy-366.833908
Nuclear repulsion energy64.410060
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/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' 3926 3926 71.91 85.56 0.28 0.43
2 A' 2324 2324 132.42 98.47 0.24 0.39
3 A' 2270 2270 122.74 147.68 0.09 0.16
4 A' 1052 1052 245.22 15.62 0.70 0.82
5 A' 1000 1000 118.71 18.58 0.75 0.86
6 A' 922 922 47.84 11.37 0.72 0.83
7 A' 853 853 165.99 8.10 0.18 0.31
8 A' 705 705 76.55 5.80 0.69 0.81
9 A" 2264 2264 227.52 60.70 0.75 0.86
10 A" 972 972 98.41 21.09 0.75 0.86
11 A" 744 744 82.83 11.17 0.75 0.86
12 A" 224 224 118.85 2.56 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8627.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8627.5 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=FULL/6-31G**
ABC
2.58944 0.45503 0.44611

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 -0.534 0.000
O2 0.030 1.130 0.000
H3 1.448 -0.939 0.000
H4 -0.645 -1.095 1.196
H5 -0.645 -1.095 -1.196
H6 -0.827 1.565 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.66381.47381.48391.48392.2669
O21.66382.50742.61482.61480.9611
H31.47382.50742.41542.41543.3822
H41.48392.61482.41542.39282.9220
H51.48392.61482.41542.39282.9220
H62.26690.96113.38222.92202.9220

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 116.893 O2 Si1 H3 105.937
O2 Si1 H4 112.215 O2 Si1 H5 112.215
H3 Si1 H4 109.496 H3 Si1 H5 109.496
H4 Si1 H5 107.458
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability