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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no    
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-112.836573
Energy at 298.15K-112.841978
HF Energy-112.401489
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy40.456070
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 MP2/6-31G(2df,p)
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 3668 3465 0.00      
2 Ag 3524 3329 0.00      
3 Ag 1714 1619 0.00      
4 Ag 1157 1092 0.00      
5 Ag 458 433 0.00      
6 Ag 150 142 0.00      
7 Au 3681 3477 7.92      
8 Au 1725 1629 28.17      
9 Au 239 226 94.11      
10 Au 96 91 27.32      
11 Bg 3681 3477 0.00      
12 Bg 1716 1621 0.00      
13 Bg 129 122 0.00      
14 Bu 3668 3465 41.60      
15 Bu 3530 3334 12.43      
16 Bu 1690 1596 17.70      
17 Bu 1138 1075 325.51      
18 Bu 98 93 256.36      

Unscaled Zero Point Vibrational Energy (zpe) 16031.6 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 15141.9 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 MP2/6-31G(2df,p)
ABC
4.63070 0.18829 0.18497

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.677 0.809 0.000
N2 0.000 1.566 0.000
N3 0.000 -1.566 0.000
H4 0.221 2.138 0.807
H5 0.221 2.138 -0.807
H6 -0.677 -0.809 0.000
H7 -0.221 -2.138 -0.807
H8 -0.221 -2.138 0.807

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.01522.46941.61991.61992.10943.18453.1845
N21.01523.13171.01341.01342.46943.79703.7970
N32.46943.13173.79703.79701.01521.01341.0134
H41.61991.01343.79701.61363.18454.59134.2984
H51.61991.01343.79701.61363.18454.29844.5913
H62.10942.46941.01523.18453.18451.61991.6199
H73.18453.79701.01344.59134.29841.61991.6136
H83.18453.79701.01344.29844.59131.61991.6136

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 105.980 H1 N2 H5 105.980
H1 H3 N6 57.700 H1 H3 H7 127.055
H1 H3 H8 127.055 N2 H1 H3 122.300
H4 N2 H5 105.527 N6 H3 H7 105.980
N6 H3 H8 105.980 H7 H3 H8 105.527
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability