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

using model chemistry: B3LYP_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 B3LYP_cp/6-31+G**
 hartrees
Energy at 0K-56.566967
Energy at 298.15K 
HF Energy-56.566967
Nuclear repulsion energy11.898987
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 B3LYP/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 3604 3475 0.00      
2 Ag 3465 3341 0.00      
3 Ag 1680 1619 0.00      
4 Ag 1061 1023 0.00      
5 Ag 453 437 0.00      
6 Ag 137 133 0.00      
7 Au 3620 3491 7.18      
8 Au 1695 1635 49.19      
9 Au 243 235 106.60      
10 Au 99 96 26.09      
11 Bg 3620 3490 0.00      
12 Bg 1680 1620 0.00      
13 Bg 122 118 0.00      
14 Bu 3604 3475 42.84      
15 Bu 3468 3344 28.88      
16 Bu 1661 1601 37.49      
17 Bu 1027 990 481.73      
18 Bu 91i 87i 246.56      

Unscaled Zero Point Vibrational Energy (zpe) 15574.8 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 15017.2 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 B3LYP/6-31+G**
ABC
4.54957 0.18548 0.18203

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.692 0.831 0.000
N2 0.000 1.577 0.000
N3 0.000 -1.577 0.000
H4 0.156 2.157 0.820
H5 0.156 2.157 -0.820
H6 -0.692 -0.831 0.000
H7 -0.156 -2.157 -0.820
H8 -0.156 -2.157 0.820

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.01832.50541.64881.64882.16233.21173.2117
N21.01833.15481.01621.01622.50543.82623.8262
N32.50543.15483.82623.82621.01831.01621.0162
H41.64881.01623.82621.64073.21174.62514.3244
H51.64881.01623.82621.64073.21174.32444.6251
H62.16232.50541.01833.21173.21171.64881.6488
H73.21173.82621.01624.62514.32441.64881.6407
H83.21173.82621.01624.32444.62511.64881.6407

picture of Ammonia Dimer state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.329      
2 N -0.912      
3 N -0.912      
4 H 0.291      
5 H 0.291      
6 H 0.329      
7 H 0.291      
8 H 0.291      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 66.990
(<r2>)1/2 8.185