return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2_cp/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no    
Energy calculated at MP2_cp/aug-cc-pVTZ
 hartrees
Energy at 0K-56.220289
Energy at 298.15K 
HF Energy-56.220289
Nuclear repulsion energy11.949486
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/aug-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 3629 3458 0.00      
2 Ag 3485 3321 0.00      
3 Ag 1677 1598 0.00      
4 Ag 1079 1028 0.00      
5 Ag 431 411 0.00      
6 Ag 136 129 0.00      
7 Au 3646 3474 16.20      
8 Au 1684 1605 20.15      
9 Au 212 202 76.08      
10 Au 78 74 21.54      
11 Bg 3646 3474 0.00      
12 Bg 1674 1595 0.00      
13 Bg 98 93 0.00      
14 Bu 3629 3458 52.95      
15 Bu 3490 3326 24.05      
16 Bu 1657 1579 18.18      
17 Bu 1050 1000 304.67      
18 Bu 50i 48i 201.13      

Unscaled Zero Point Vibrational Energy (zpe) 15625.1 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 14889.2 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/aug-cc-pVTZ
ABC
4.61563 0.18417 0.18089

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.641 0.778 0.000
N2 0.000 1.557 0.000
N3 0.000 -1.557 0.000
H4 0.150 2.121 0.819
H5 0.150 2.121 -0.819
H6 -0.641 -0.778 0.000
H7 -0.150 -2.121 -0.819
H8 -0.150 -2.121 0.819

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.00922.42131.64841.64842.01493.11423.1142
N21.00923.11481.00551.00552.42133.77163.7716
N32.42133.11483.77163.77161.00921.00551.0055
H41.64841.00553.77161.63803.11424.55754.2530
H51.64841.00553.77161.63803.11424.25304.5575
H62.01492.42131.00923.11423.11421.64841.6484
H73.11423.77161.00554.55754.25301.64841.6380
H83.11423.77161.00554.25304.55751.64841.6380

picture of Ammonia Dimer state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability