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All results from a given calculation for SiH3OH (silanol)

using model chemistry: CCSD/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/6-311+G(3df,2p)
 hartrees
Energy at 0K-366.600226
Energy at 298.15K 
HF Energy-366.204915
Nuclear repulsion energy64.794226
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 CCSD/6-311+G(3df,2p)
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' 3982 3756 94.21      
2 A' 2286 2156 100.98      
3 A' 2245 2117 96.40      
4 A' 1014 956 195.99      
5 A' 993 936 103.75      
6 A' 914 862 13.94      
7 A' 850 802 198.36      
8 A' 695 655 72.07      
9 A" 2238 2111 171.69      
10 A" 974 918 79.01      
11 A" 735 693 69.05      
12 A" 198 187 103.25      

Unscaled Zero Point Vibrational Energy (zpe) 8560.8 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 8073.7 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 CCSD/6-311+G(3df,2p)
ABC
2.59367 0.46152 0.45277

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 -0.531 0.000
O2 0.030 1.118 0.000
H3 1.448 -0.934 0.000
H4 -0.650 -1.076 1.199
H5 -0.650 -1.076 -1.199
H6 -0.805 1.580 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.64971.47421.48191.48192.2701
O21.64972.49452.59152.59150.9539
H31.47422.49452.42042.42043.3754
H41.48192.59152.42042.39772.9181
H51.48192.59152.42042.39772.9181
H62.27010.95393.37542.91812.9181

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 118.921 O2 Si1 H3 105.842
O2 Si1 H4 111.576 O2 Si1 H5 111.576
H3 Si1 H4 109.927 H3 Si1 H5 109.927
H4 Si1 H5 107.989
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability