return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiH3OH (silanol)

using model chemistry: B2PLYP=FULLultrafine/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-366.968222
Energy at 298.15K 
HF Energy-366.859084
Nuclear repulsion energy63.465523
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/aug-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 3733 77.02 87.70 0.17 0.30
2 A' 2283 2197 97.04 122.11 0.20 0.33
3 A' 2237 2153 84.87 252.55 0.04 0.09
4 A' 987 950 167.30 3.42 0.74 0.85
5 A' 973 936 102.14 3.70 0.74 0.85
6 A' 927 892 74.40 4.63 0.60 0.75
7 A' 817 787 124.19 11.38 0.17 0.29
8 A' 682 657 55.42 2.89 0.63 0.77
9 A" 2236 2152 156.88 64.13 0.75 0.86
10 A" 956 920 72.14 6.75 0.75 0.86
11 A" 711 684 58.40 4.66 0.75 0.86
12 A" 200 192 92.88 0.68 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8443.9 cm-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 8125.6 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/aug-cc-pVDZ
ABC
2.53182 0.43939 0.43101

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-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 1.152 0.000
H3 1.463 -0.932 0.000
H4 -0.653 -1.086 1.211
H5 -0.653 -1.086 -1.211
H6 -0.833 1.577 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.70091.48251.49061.49062.2946
O21.70092.52862.63452.63450.9626
H31.48252.52862.44262.44263.4008
H41.49062.63452.44262.42212.9306
H51.49062.63452.44262.42212.9306
H62.29460.96263.40082.93062.9306

An error occurred on the server when processing the URL. Please contact the system administrator.

If you are the system administrator please click here to find out more about this error.