return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiH3OH (silanol)

using model chemistry: MP2=FULL/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 MP2=FULL/3-21G
 hartrees
Energy at 0K-364.364505
Energy at 298.15K 
HF Energy-364.179262
Nuclear repulsion energy63.042976
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=FULL/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' 3656 3491 41.23 122.92 0.30 0.46
2 A' 2274 2172 119.58 108.80 0.21 0.34
3 A' 2209 2109 138.62 154.04 0.10 0.18
4 A' 1093 1044 269.39 21.61 0.71 0.83
5 A' 977 932 153.16 19.07 0.74 0.85
6 A' 961 917 50.27 39.24 0.74 0.85
7 A' 802 766 135.79 12.42 0.17 0.29
8 A' 748 714 128.66 7.50 0.74 0.85
9 A" 2194 2094 226.34 64.89 0.75 0.86
10 A" 930 888 119.39 42.31 0.75 0.86
11 A" 763 729 118.79 15.74 0.75 0.86
12 A" 275 262 154.90 4.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8440.5 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 8059.0 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=FULL/3-21G
ABC
2.56945 0.43197 0.42455

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.029 -0.548 0.000
O2 0.029 1.155 0.000
H3 1.462 -0.948 0.000
H4 -0.640 -1.141 1.208
H5 -0.640 -1.141 -1.208
H6 -0.810 1.669 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.70341.48791.50211.50212.3703
O21.70342.54512.67932.67930.9834
H31.48792.54512.43132.43133.4654
H41.50212.67932.43132.41533.0633
H51.50212.67932.43132.41533.0633
H62.37030.98343.46543.06333.0633

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 121.481 O2 Si1 H3 105.585
O2 Si1 H4 113.256 O2 Si1 H5 113.256
H3 Si1 H4 108.801 H3 Si1 H5 108.801
H4 Si1 H5 107.017
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability