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All results from a given calculation for SiH3OH (silanol)

using model chemistry: B2PLYP=FULLultrafine/daug-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 B2PLYP=FULLultrafine/daug-cc-pVDZ
 hartrees
Energy at 0K-366.969446
Energy at 298.15K 
HF Energy-366.859902
Nuclear repulsion energy63.500031
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 B2PLYP=FULLultrafine/daug-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' 3879 3879 77.61 88.25 0.17 0.29
2 A' 2281 2281 99.28 124.09 0.20 0.34
3 A' 2235 2235 84.98 262.24 0.04 0.08
4 A' 986 986 166.35 3.03 0.74 0.85
5 A' 971 971 100.54 4.20 0.74 0.85
6 A' 925 925 70.79 4.24 0.53 0.69
7 A' 817 817 128.38 11.08 0.16 0.28
8 A' 681 681 56.34 3.18 0.63 0.77
9 A" 2234 2234 160.20 65.52 0.75 0.86
10 A" 956 956 72.09 6.58 0.75 0.86
11 A" 708 708 57.39 4.77 0.75 0.86
12 A" 184 184 94.79 0.53 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8428.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8428.3 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 B2PLYP=FULLultrafine/daug-cc-pVDZ
ABC
2.53544 0.43988 0.43150

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.031 -0.549 0.000
O2 0.031 1.151 0.000
H3 1.462 -0.932 0.000
H4 -0.652 -1.087 1.210
H5 -0.652 -1.087 -1.210
H6 -0.832 1.577 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.69961.48191.49031.49032.2938
O21.69962.52752.63452.63450.9623
H31.48192.52752.44102.44103.3997
H41.49032.63452.44102.42032.9315
H51.49032.63452.44102.42032.9315
H62.29380.96233.39972.93152.9315

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 116.256 O2 Si1 H3 104.997
O2 Si1 H4 111.190 O2 Si1 H5 111.190
H3 Si1 H4 110.429 H3 Si1 H5 110.429
H4 Si1 H5 108.592
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability