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All results from a given calculation for H2ONH3 (Water Ammonia Dimer)

using model chemistry: CCSD(T)_cp_opt/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A'
Energy calculated at CCSD(T)_cp_opt/6-31G*
 hartrees
Energy at 0K-132.590067
Energy at 298.15K-132.594366
Nuclear repulsion energy11.849312
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(T)_cp_opt/6-31G*
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' 3815 3670        
2 A' 3634 3497        
3 A' 3580 3444        
4 A' 3441 3311        
5 A' 1790 1722        
6 A' 1743 1677        
7 A' 1225 1179        
8 A' 433 416        
9 A' 195 187        
10 A' 159 153        
11 A" 3578 3443        
12 A" 1741 1675        
13 A" 686 660        
14 A" 182 175        
15 A" 19 18        

Unscaled Zero Point Vibrational Energy (zpe) 13110.1 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 12613.2 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(T)_cp_opt/6-31G* An error occurred on the server when processing the URL. Please contact the system administrator.

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