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

using model chemistry: MP2_cp/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no    
Energy calculated at MP2_cp/6-31+G**
 hartrees
Energy at 0K-56.200412
Energy at 298.15K 
HF Energy-56.200412
Nuclear repulsion energy11.940339
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 MP2/6-31+G**
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 3708 3488 0.00      
2 Ag 3543 3332 0.00      
3 Ag 1712 1611 0.00      
4 Ag 1108 1043 0.00      
5 Ag 456 429 0.00      
6 Ag 144 136 0.00      
7 Au 3722 3501 12.32      
8 Au 1728 1625 50.06      
9 Au 243 229 114.74      
10 Au 85 80 23.66      
11 Bg 3722 3501 0.00      
12 Bg 1711 1609 0.00      
13 Bg 111 105 0.00      
14 Bu 3708 3488 47.10      
15 Bu 3548 3337 18.49      
16 Bu 1693 1593 38.59      
17 Bu 1076 1012 489.29      
18 Bu 74i 69i 241.54      

Unscaled Zero Point Vibrational Energy (zpe) 15972.7 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 15023.9 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 MP2/6-31+G**
ABC
4.59951 0.18641 0.18294

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.684 0.825 0.000
N2 0.000 1.574 0.000
N3 0.000 -1.574 0.000
H4 0.163 2.150 0.817
H5 0.163 2.150 -0.817
H6 -0.684 -0.825 0.000
H7 -0.163 -2.150 -0.817
H8 -0.163 -2.150 0.817

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.01422.49441.64141.64142.14293.19883.1988
N21.01423.14791.01251.01252.49443.81573.8157
N32.49443.14793.81573.81571.01421.01251.0125
H41.64141.01253.81571.63363.19884.61094.3118
H51.64141.01253.81571.63363.19884.31184.6109
H62.14292.49441.01423.19883.19881.64141.6414
H73.19883.81571.01254.61094.31181.64141.6336
H83.19883.81571.01254.31184.61091.64141.6336

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