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All results from a given calculation for SiH3OH (silanol)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-366.449766
Energy at 298.15K 
HF Energy-366.151889
Nuclear repulsion energy63.636177
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/cc-pVDZ
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' 3895 3710 85.90 76.66 0.26 0.42
2 A' 2315 2205 108.81 111.22 0.25 0.40
3 A' 2268 2160 95.88 184.34 0.08 0.15
4 A' 1036 987 235.23 12.54 0.74 0.85
5 A' 992 945 114.21 17.29 0.75 0.86
6 A' 932 888 69.64 10.41 0.75 0.86
7 A' 841 801 107.56 9.03 0.22 0.36
8 A' 701 668 74.00 6.90 0.72 0.83
9 A" 2263 2155 185.51 69.05 0.75 0.86
10 A" 967 921 94.21 21.17 0.75 0.86
11 A" 732 698 81.15 13.48 0.75 0.86
12 A" 233 222 105.87 2.64 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8587.6 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 8179.7 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/cc-pVDZ
ABC
2.54198 0.44272 0.43369

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.031 -0.543 0.000
O2 0.031 1.151 0.000
H3 1.459 -0.937 0.000
H4 -0.647 -1.102 1.204
H5 -0.647 -1.102 -1.204
H6 -0.853 1.540 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.69421.48121.49021.49022.2632
O21.69422.52942.64252.64250.9659
H31.48122.52942.43172.43173.3883
H41.49022.64252.43172.40712.9102
H51.49022.64252.43172.40712.9102
H62.26320.96593.38832.91022.9102

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 113.762 O2 Si1 H3 105.407
O2 Si1 H4 112.001 O2 Si1 H5 112.001
H3 Si1 H4 109.846 H3 Si1 H5 109.846
H4 Si1 H5 107.732
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability