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

using model chemistry: MP2_cp_opt/6-31G*

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/6-31G*
 hartrees
Energy at 0K-56.183789
Energy at 298.15K-56.189050
HF Energy-56.183789
Nuclear repulsion energy11.896411
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/6-31G*
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' 3654 3446 2.78      
2 A' 3617 3411 45.76      
3 A' 3501 3302 0.16      
4 A' 3473 3275 58.27      
5 A' 1762 1661 11.46      
6 A' 1750 1650 22.07      
7 A' 1218 1149 178.03      
8 A' 1192 1124 208.25      
9 A' 394 372 75.26      
10 A' 140 132 53.06      
11 A' 103 97 70.87      
12 A" 3656 3448 1.87      
13 A" 3648 3440 0.16      
14 A" 1790 1688 22.46      
15 A" 1755 1655 20.41      
16 A" 279 263 85.21      
17 A" 124 117 56.17      
18 A" 31 29 15.03      

Unscaled Zero Point Vibrational Energy (zpe) 16043.5 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 15129.0 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/6-31G*
ABC
3.93810 0.16712 0.16541

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2_cp_opt/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.115 0.725 0.000
N2 -0.033 1.735 0.000
N3 -0.033 -1.601 0.000
H4 0.464 2.097 0.811
H5 0.464 2.097 -0.811
H6 -1.050 -1.562 0.000
H7 0.233 -2.150 -0.814
H8 0.233 -2.150 0.814

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.02142.32971.63211.63212.56602.98992.9899
N21.02143.33581.01751.01753.45063.97843.9784
N32.32973.33583.81803.81801.01771.01741.0174
H41.63211.01753.81801.62234.04204.55334.2534
H51.63211.01753.81801.62234.04204.25344.5533
H62.56603.45061.01774.04204.04201.62871.6287
H72.98993.97841.01744.55334.25341.62871.6283
H82.98993.97841.01744.25344.55331.62871.6283

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 106.360 H1 N2 H5 106.360
H1 H3 N6 91.458 H1 H3 H7 121.499
H1 H3 H8 121.499 N2 H1 H3 168.088
H4 N2 H5 105.736 N6 H3 H7 106.313
N6 H3 H8 106.313 H7 H3 H8 106.310
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability