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All results from a given calculation for SiH3OH (silanol)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-366.453138
Energy at 298.15K 
HF Energy-366.146116
Nuclear repulsion energy64.195482
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/6-31+G**
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' 3955 3714 95.79 76.05 0.21 0.35
2 A' 2392 2247 133.52 108.28 0.25 0.40
3 A' 2341 2198 117.17 189.68 0.07 0.13
4 A' 1047 984 265.62 14.05 0.73 0.84
5 A' 1025 963 154.22 14.17 0.75 0.86
6 A' 898 844 32.33 6.88 0.63 0.77
7 A' 835 784 193.43 10.08 0.23 0.38
8 A' 686 645 86.84 7.08 0.74 0.85
9 A" 2337 2195 219.83 67.94 0.75 0.86
10 A" 1005 944 99.31 17.95 0.75 0.86
11 A" 738 693 81.83 12.19 0.75 0.86
12 A" 226 212 140.15 1.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8742.9 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 8211.3 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/6-31+G**
ABC
2.60428 0.44990 0.44130

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 -0.542 0.000
O2 0.030 1.135 0.000
H3 1.443 -0.934 0.000
H4 -0.650 -1.077 1.194
H5 -0.650 -1.077 -1.194
H6 -0.813 1.597 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.67661.46571.47451.47452.2990
O21.67662.50492.60402.60400.9618
H31.46572.50492.41332.41333.3903
H41.47452.60402.41332.38702.9329
H51.47452.60402.41332.38702.9329
H62.29900.96183.39032.93292.9329

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 118.710 O2 Si1 H3 105.518
O2 Si1 H4 111.293 O2 Si1 H5 111.293
H3 Si1 H4 110.332 H3 Si1 H5 110.332
H4 Si1 H5 108.085
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability