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All results from a given calculation for SiH3OH (silanol)

using model chemistry: MP2=FULL/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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-366.496261
Energy at 298.15K 
HF Energy-366.164416
Nuclear repulsion energy63.388411
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/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' 3874 3755 82.18 84.46 0.16 0.27
2 A' 2328 2256 103.76 114.45 0.20 0.34
3 A' 2284 2213 86.28 254.41 0.04 0.08
4 A' 1002 972 184.13 3.55 0.74 0.85
5 A' 986 956 115.23 3.79 0.75 0.86
6 A' 930 902 68.87 3.92 0.59 0.74
7 A' 820 795 125.27 11.47 0.15 0.27
8 A' 688 667 58.54 2.64 0.64 0.78
9 A" 2283 2213 162.02 60.64 0.75 0.86
10 A" 971 941 78.81 6.42 0.75 0.86
11 A" 721 698 60.57 4.31 0.75 0.86
12 A" 199 193 93.36 0.61 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8542.4 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8279.3 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=FULL/aug-cc-pVDZ
ABC
2.53877 0.43768 0.42923

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.031 -0.551 0.000
O2 0.031 1.155 0.000
H3 1.461 -0.929 0.000
H4 -0.650 -1.087 1.208
H5 -0.650 -1.087 -1.208
H6 -0.839 1.572 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.70601.47911.48671.48672.2944
O21.70602.52762.63652.63650.9648
H31.47912.52762.43712.43713.3980
H41.48672.63652.43712.41582.9271
H51.48672.63652.43712.41582.9271
H62.29440.96483.39802.92712.9271

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 115.609 O2 Si1 H3 104.814
O2 Si1 H4 111.150 O2 Si1 H5 111.150
H3 Si1 H4 110.517 H3 Si1 H5 110.517
H4 Si1 H5 108.674
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability