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All results from a given calculation for SiH3OH (silanol)

using model chemistry: QCISD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/aug-cc-pVTZ
 hartrees
Energy at 0K-366.618154
Energy at 298.15K 
HF Energy-366.208843
Nuclear repulsion energy64.519605
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 QCISD/aug-cc-pVTZ
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' 3938 3790 85.10      
2 A' 2287 2201 101.34      
3 A' 2246 2162 93.79      
4 A' 1005 968 184.07      
5 A' 988 951 105.22      
6 A' 913 879 25.60      
7 A' 855 823 179.48      
8 A' 692 666 65.91      
9 A" 2240 2156 168.97      
10 A" 969 932 77.25      
11 A" 729 701 66.44      
12 A" 199 192 96.43      

Unscaled Zero Point Vibrational Energy (zpe) 8529.7 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 8209.0 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 QCISD/aug-cc-pVTZ
ABC
2.57516 0.45724 0.44844

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 -0.535 0.000
O2 0.030 1.125 0.000
H3 1.452 -0.934 0.000
H4 -0.651 -1.078 1.202
H5 -0.651 -1.078 -1.202
H6 -0.816 1.570 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.66001.47681.48431.48432.2687
O21.66002.50282.60042.60040.9564
H31.47682.50282.42602.42603.3791
H41.48432.60042.42602.40362.9127
H51.48432.60042.42602.40362.9127
H62.26870.95643.37912.91272.9127

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 117.725 O2 Si1 H3 105.711
O2 Si1 H4 111.466 O2 Si1 H5 111.466
H3 Si1 H4 110.032 H3 Si1 H5 110.032
H4 Si1 H5 108.133
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability