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

using model chemistry: CCSD(T)/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no    
Energy calculated at CCSD(T)/cc-pVQZ
 hartrees
Energy at 0K-112.991581
Energy at 298.15K 
HF Energy-112.448923
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy40.137363
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)/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 3597 3488        
2 Ag 3471 3366        
3 Ag 1683 1632        
4 Ag 1109 1075        
5 Ag 412 400        
6 Ag 129 125        
7 Au 3608 3498        
8 Au 1694 1643        
9 Au 212 205        
10 Au 28 28        
11 Bg 3607 3498        
12 Bg 1685 1634        
13 Bg 81 78        
14 Bu 3597 3488        
15 Bu 3473 3368        
16 Bu 1665 1615        
17 Bu 1090 1057        
18 Bu 40i 39i        

Unscaled Zero Point Vibrational Energy (zpe) 15549.7 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 15078.5 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)/cc-pVQZ
ABC
4.60521 0.18139 0.17828

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVQZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.690 0.853 0.000
N2 0.000 1.596 0.000
N3 0.000 -1.596 0.000
H4 0.195 2.172 0.809
H5 0.195 2.172 -0.809
H6 -0.690 -0.853 0.000
H7 -0.195 -2.172 -0.809
H8 -0.195 -2.172 0.809

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.01402.54391.62531.62532.19333.25383.2538
N21.01403.19191.01251.01252.54393.85913.8591
N32.54393.19193.85913.85911.01401.01251.0125
H41.62531.01253.85911.61883.25384.65274.3620
H51.62531.01253.85911.61883.25384.36204.6527
H62.19332.54391.01403.25383.25381.62531.6253
H73.25383.85911.01254.65274.36201.62531.6188
H83.25383.85911.01254.36204.65271.62531.6188

picture of Ammonia Dimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 N2 H4 106.648 H1 N2 H5 106.648
H1 H3 N6 58.588 H1 H3 H7 126.871
H1 H3 H8 126.871 N2 H1 H3 121.412
H4 N2 H5 106.145 N6 H3 H7 106.648
N6 H3 H8 106.648 H7 H3 H8 106.145
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability