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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: mPW1PW91/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-311G*
 hartrees
Energy at 0K-110.599433
Energy at 298.15K 
HF Energy-110.599433
Nuclear repulsion energy32.623997
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 mPW1PW91/6-311G*
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 3081 2940 119.01 339.93 0.16 0.27
2 A1 1812 1729 3.85 29.47 0.24 0.38
3 A1 1665 1589 31.49 19.53 0.47 0.64
4 B1 1031 984 115.51 3.75 0.75 0.86
5 B2 3032 2894 179.40 410.08 0.75 0.86
6 B2 1371 1308 7.90 16.55 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5995.1 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 5721.8 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 mPW1PW91/6-311G*
ABC
11.26628 1.31083 1.17421

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.455
N2 0.000 0.000 0.752
H3 0.000 0.862 -1.041
H4 0.000 -0.862 -1.041

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.20691.04231.0423
N21.20691.98961.9896
H31.04231.98961.7232
H41.04231.98961.7232

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 124.243 N2 N1 H4 124.243
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.380      
2 N -0.222      
3 H 0.301      
4 H 0.301      


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 -3.390 3.390
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.884 0.000 0.000
y 0.000 -11.360 0.000
z 0.000 0.000 -12.162
Traceless
 xyz
x -0.123 0.000 0.000
y 0.000 0.663 0.000
z 0.000 0.000 -0.540
Polar
3z2-r2-1.080
x2-y2-0.524
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.082 0.000 0.000
y 0.000 2.023 0.000
z 0.000 0.000 3.448


<r2> (average value of r2) Å2
<r2> 16.432
(<r2>)1/2 4.054