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/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-366.483153
Energy at 298.15K 
HF Energy-366.164277
Nuclear repulsion energy63.274972
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/aug-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' 3871 3712 81.86 84.89 0.16 0.27
2 A' 2304 2209 102.59 118.44 0.20 0.33
3 A' 2260 2168 87.40 254.48 0.04 0.08
4 A' 998 957 182.92 3.71 0.73 0.85
5 A' 982 942 113.25 3.51 0.75 0.86
6 A' 933 895 69.63 4.17 0.62 0.76
7 A' 813 780 126.34 11.54 0.15 0.27
8 A' 686 658 57.86 2.72 0.64 0.78
9 A" 2259 2167 162.05 61.57 0.75 0.86
10 A" 965 926 79.03 6.52 0.75 0.86
11 A" 717 687 60.34 4.37 0.75 0.86
12 A" 200 191 93.04 0.62 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8493.5 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 8145.3 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/aug-cc-pVDZ
ABC
2.52803 0.43616 0.42773

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.031 -0.552 0.000
O2 0.031 1.157 0.000
H3 1.464 -0.931 0.000
H4 -0.652 -1.090 1.210
H5 -0.652 -1.090 -1.210
H6 -0.840 1.574 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.70891.48261.49031.49032.2969
O21.70892.53262.64252.64250.9654
H31.48262.53262.44282.44283.4033
H41.49032.64252.44282.42092.9323
H51.49032.64252.44282.42092.9323
H62.29690.96543.40332.93232.9323

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 115.560 O2 Si1 H3 104.812
O2 Si1 H4 111.193 O2 Si1 H5 111.193
H3 Si1 H4 110.504 H3 Si1 H5 110.504
H4 Si1 H5 108.619
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability