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All results from a given calculation for NH3NH3 (Ammonia Dimer)

using model chemistry: HF/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no    
1 2 no    

Conformer 1 ()

Jump to S1C2
Energy calculated at HF/cc-pVQZ
 hartrees
Energy at 0K-112.450414
Energy at 298.15K 
HF Energy-112.450414
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy39.500899
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 HF/cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3805 3457 0.00      
2 Ag 3684 3346 0.00      
3 Ag 1795 1631 0.00      
4 Ag 1142 1037 0.00      
5 Ag 375 341 0.00      
6 Ag 99 90 0.00      
7 Au 3809 3460 8.69      
8 Au 1804 1638 33.17      
9 Au 192 175 94.30      
10 Au 74 68 19.24      
11 Bg 3809 3460 0.00      
12 Bg 1794 1630 0.00      
13 Bg 95 86 0.00      
14 Bu 3806 3457 30.70      
15 Bu 3685 3347 6.99      
16 Bu 1783 1619 28.68      
17 Bu 1124 1021 385.83      
18 Bu 44i 40i 189.48      

Unscaled Zero Point Vibrational Energy (zpe) 16415.2 cm-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 14911.6 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 HF/cc-pVQZ
ABC
4.72866 0.16121 0.15866

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pVQZ

Point Group is C2h

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