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All results from a given calculation for SiH3OH (silanol)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-361.852313
Energy at 298.15K 
HF Energy-361.770020
Nuclear repulsion energy63.807680
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/STO-3G
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' 3873 3443 51.18 44.45 0.30 0.46
2 A' 2812 2500 20.05 36.13 0.63 0.77
3 A' 2728 2425 19.41 60.82 0.05 0.10
4 A' 1317 1170 11.58 9.09 0.72 0.84
5 A' 1198 1065 131.71 20.65 0.75 0.86
6 A' 1161 1032 256.18 11.69 0.75 0.86
7 A' 885 786 3.85 6.93 0.30 0.46
8 A' 768 682 79.58 4.01 0.72 0.84
9 A" 2770 2463 40.88 37.26 0.75 0.86
10 A" 1164 1035 86.03 21.41 0.75 0.86
11 A" 784 697 85.97 8.18 0.75 0.86
12 A" 298 265 54.90 7.41 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9879.1 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 8781.5 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/STO-3G
ABC
2.62153 0.44373 0.43266

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.036 -0.544 0.000
O2 0.036 1.166 0.000
H3 1.413 -0.948 0.000
H4 -0.624 -1.080 1.164
H5 -0.624 -1.080 -1.164
H6 -0.950 1.401 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.71041.43471.44101.44102.1807
O21.71042.52272.61442.61441.0136
H31.43472.52272.34942.34943.3314
H41.44102.61442.34942.32722.7596
H51.44102.61442.34942.32722.7596
H62.18071.01363.33142.75962.7596

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 103.380 O2 Si1 H3 106.329
O2 Si1 H4 111.833 O2 Si1 H5 111.833
H3 Si1 H4 109.562 H3 Si1 H5 109.562
H4 Si1 H5 107.705
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability