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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: BLYP/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-311G**
 hartrees
Energy at 0K-110.614714
Energy at 298.15K 
HF Energy-110.614714
Nuclear repulsion energy32.211964
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 BLYP/6-311G**
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 2771 2761 192.19 451.30 0.16 0.28
2 A1 1714 1707 12.28 32.91 0.21 0.34
3 A1 1562 1556 62.12 40.44 0.41 0.58
4 B1 986 982 83.12 6.30 0.75 0.86
5 B2 2595 2585 438.85 725.52 0.75 0.86
6 B2 1286 1281 14.17 35.52 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5456.9 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 5435.6 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 BLYP/6-311G**
ABC
10.91304 1.28117 1.14657

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.456
N2 0.000 0.000 0.761
H3 0.000 0.875 -1.067
H4 0.000 -0.875 -1.067

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.21671.06731.0673
N21.21672.02612.0261
H31.06732.02611.7508
H41.06732.02611.7508

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 124.893 N2 N1 H4 124.893
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.109      
2 N -0.227      
3 H 0.168      
4 H 0.168      


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 -3.150 3.150
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.897 0.000 0.000
y 0.000 -11.690 0.000
z 0.000 0.000 -12.472
Traceless
 xyz
x 0.184 0.000 0.000
y 0.000 0.495 0.000
z 0.000 0.000 -0.679
Polar
3z2-r2-1.357
x2-y2-0.207
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.156 0.000 0.000
y 0.000 2.458 0.000
z 0.000 0.000 3.810


<r2> (average value of r2) Å2
<r2> 16.821
(<r2>)1/2 4.101