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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: B3LYP/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/LANL2DZ
 hartrees
Energy at 0K-110.588598
Energy at 298.15K 
HF Energy-110.588598
Nuclear repulsion energy31.596811
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/LANL2DZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3153 3031 63.35 300.14 0.14 0.25
2 A1 1779 1710 0.35 22.57 0.32 0.48
3 A1 1488 1430 4.13 7.88 0.55 0.71
4 B1 1068 1027 192.93 3.35 0.75 0.86
5 B2 3187 3063 110.54 274.24 0.75 0.86
6 B2 1318 1267 18.57 16.81 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5996.4 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 5763.8 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/LANL2DZ
ABC
11.13021 1.21188 1.09288

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.480
N2 0.000 0.000 0.782
H3 0.000 0.867 -1.057
H4 0.000 -0.867 -1.057

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.26291.04111.0411
N21.26292.03352.0335
H31.04112.03351.7337
H41.04112.03351.7337

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 123.633 N2 N1 H4 123.633
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.402      
2 N -0.152      
3 H 0.277      
4 H 0.277      


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 -3.594 3.594
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.005 0.000 0.000
y 0.000 -11.440 0.000
z 0.000 0.000 -12.489
Traceless
 xyz
x -0.041 0.000 0.000
y 0.000 0.807 0.000
z 0.000 0.000 -0.766
Polar
3z2-r2-1.532
x2-y2-0.565
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.870 0.000 0.000
y 0.000 1.755 0.000
z 0.000 0.000 3.579


<r2> (average value of r2) Å2
<r2> 17.120
(<r2>)1/2 4.138