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 SOH (Sulfur Hydroxide)

using model chemistry: MP3=FULL/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 MP3=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-473.292182
Energy at 298.15K 
HF Energy-472.944655
Nuclear repulsion energy48.900809
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 MP3=FULL/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' 3860 3860 100.52      
2 A' 1213 1213 50.94      
3 A' 847 847 80.57      

Unscaled Zero Point Vibrational Energy (zpe) 2959.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2959.7 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 MP3=FULL/daug-cc-pVDZ
ABC
21.64369 0.53218 0.51941

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.612 0.000
O2 0.037 1.056 0.000
H3 -0.881 1.351 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.66822.1672
O21.66820.9641
H32.16720.9641

picture of Sulfur Hydroxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability