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

using model chemistry: MP2_cp_opt/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no    
Energy calculated at MP2_cp_opt/3-21G
 hartrees
Energy at 0K-55.871353
Energy at 298.15K-55.876731
HF Energy-55.871353
Nuclear repulsion energy11.840024
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_cp_opt/3-21G
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' 3582 3419 0.05      
2 A' 3538 3377 32.08      
3 A' 3432 3276 0.92      
4 A' 3386 3232 88.77      
5 A' 1804 1722 8.94      
6 A' 1796 1714 16.62      
7 A' 1041 993 271.73      
8 A' 1019 973 274.67      
9 A' 421 402 75.80      
10 A' 152 145 87.36      
11 A' 131 125 8.38      
12 A" 3583 3420 0.21      
13 A" 3573 3411 6.25      
14 A" 1837 1753 22.11      
15 A" 1798 1716 14.65      
16 A" 319 304 74.97      
17 A" 152 145 47.88      
18 A" 9 9 23.85      

Unscaled Zero Point Vibrational Energy (zpe) 15786.3 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 15068.0 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_cp_opt/3-21G
ABC
3.77102 0.17205 0.17010

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2_cp_opt/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.026 0.683 0.000
N2 -0.034 1.707 0.000
N3 -0.034 -1.584 0.000
H4 0.419 2.087 0.832
H5 0.419 2.087 -0.832
H6 -1.053 -1.630 0.000
H7 0.331 -2.044 -0.834
H8 0.331 -2.044 0.834

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.02542.26791.67861.67862.55272.86852.8685
N21.02543.29081.02041.02043.48913.86013.8601
N32.26793.29083.79153.79151.02071.02051.0205
H41.67861.02043.79151.66334.08384.45574.1326
H51.67861.02043.79151.66334.08384.13264.4557
H62.55273.48911.02074.08384.08381.66911.6691
H72.86853.86011.02054.45574.13261.66911.6687
H82.86853.86011.02054.13264.45571.66911.6687

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 110.266 H1 N2 H5 110.266
H1 H3 N6 94.097 H1 H3 H7 116.195
H1 H3 H8 116.195 N2 H1 H3 175.132
H4 N2 H5 109.171 N6 H3 H7 109.708
N6 H3 H8 109.708 H7 H3 H8 109.689
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability