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All results from a given calculation for SiH3OH (silanol)

using model chemistry: B2PLYP=FULLultrafine/3-21G*

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/3-21G*
 hartrees
Energy at 0K-365.044845
Energy at 298.15K 
HF Energy-364.973652
Nuclear repulsion energy64.457057
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/3-21G*
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' 3655 3655 49.00 119.08 0.31 0.48
2 A' 2352 2352 117.90 93.37 0.22 0.36
3 A' 2293 2293 126.40 124.54 0.10 0.18
4 A' 1103 1103 267.24 13.96 0.66 0.79
5 A' 989 989 118.18 22.47 0.75 0.85
6 A' 959 959 0.55 15.25 0.61 0.76
7 A' 811 811 140.51 9.31 0.32 0.49
8 A' 717 717 182.98 5.34 0.69 0.81
9 A" 2282 2282 214.07 54.08 0.75 0.86
10 A" 956 956 104.82 24.62 0.75 0.86
11 A" 775 775 96.22 10.50 0.75 0.86
12 A" 278 278 151.73 3.99 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8585.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8585.1 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/3-21G*
ABC
2.62963 0.45576 0.44764

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.028 -0.531 0.000
O2 0.028 1.119 0.000
H3 1.447 -0.937 0.000
H4 -0.638 -1.119 1.193
H5 -0.638 -1.119 -1.193
H6 -0.791 1.661 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.65041.47561.48741.48742.3407
O21.65042.49812.62212.62210.9822
H31.47562.49812.40892.40893.4292
H41.48742.62212.40892.38653.0293
H51.48742.62212.40892.38653.0293
H62.34070.98223.42923.02933.0293

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 123.519 O2 Si1 H3 105.960
O2 Si1 H4 113.264 O2 Si1 H5 113.264
H3 Si1 H4 108.773 H3 Si1 H5 108.773
H4 Si1 H5 106.688
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability