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

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

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-pVTZ
 hartrees
Energy at 0K-112.952523
Energy at 298.15K-112.957654
HF Energy-112.438791
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy40.162692
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-pVTZ
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 3588 3498        
2 Ag 3464 3376        
3 Ag 1694 1651        
4 Ag 1138 1109        
5 Ag 432 421        
6 Ag 133 130        
7 Au 3596 3506        
8 Au 1704 1662        
9 Au 217 211        
10 Au 88 86        
11 Bg 3598 3507        
12 Bg 1695 1652        
13 Bg 108 105        
14 Bu 3588 3498        
15 Bu 3466 3379        
16 Bu 1671 1629        
17 Bu 1117 1089        
18 Bu 22 21        

Unscaled Zero Point Vibrational Energy (zpe) 15658.9 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 15264.3 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-pVTZ
ABC
4.62230 0.18222 0.17908

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.677 0.836 0.000
N2 0.000 1.593 0.000
N3 0.000 -1.593 0.000
H4 0.218 2.166 0.808
H5 0.218 2.166 -0.808
H6 -0.677 -0.836 0.000
H7 -0.218 -2.166 -0.808
H8 -0.218 -2.166 0.808

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.01572.52181.62221.62222.15173.23483.2348
N21.01573.18631.01411.01412.52183.85083.8508
N32.52183.18633.85083.85081.01571.01411.0141
H41.62221.01413.85081.61663.23484.64344.3529
H51.62221.01413.85081.61663.23484.35294.6434
H62.15172.52181.01573.23483.23481.62221.6222
H73.23483.85081.01414.64344.35291.62221.6166
H83.23483.85081.01414.35294.64341.62221.6166

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 106.106 H1 N2 H5 106.106
H1 H3 N6 57.381 H1 H3 H7 126.968
H1 H3 H8 126.968 N2 H1 H3 122.619
H4 N2 H5 105.697 N6 H3 H7 106.106
N6 H3 H8 106.106 H7 H3 H8 105.697
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability