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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-110.604202
Energy at 298.15K 
HF Energy-110.604202
Nuclear repulsion energy32.597966
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 3067 2934 106.39 346.51 0.15 0.26
2 A1 1767 1690 2.83 29.38 0.21 0.35
3 A1 1656 1584 29.47 18.63 0.50 0.67
4 B1 1028 983 107.55 3.19 0.75 0.86
5 B2 3026 2895 154.22 407.03 0.75 0.86
6 B2 1350 1292 6.70 15.73 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5947.1 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 5689.6 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 mPW1PW91/6-311G**
ABC
11.21179 1.30954 1.17258

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 0.753
H3 0.000 0.864 -1.041
H4 0.000 -0.864 -1.041

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.20781.04331.0433
N21.20781.99031.9903
H31.04331.99031.7274
H41.04331.99031.7274

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 124.127 N2 N1 H4 124.127
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 -0.124      
2 N -0.252      
3 H 0.188      
4 H 0.188      


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 -3.383 3.383
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.805 0.000 0.000
y 0.000 -11.345 0.000
z 0.000 0.000 -12.217
Traceless
 xyz
x -0.024 0.000 0.000
y 0.000 0.666 0.000
z 0.000 0.000 -0.642
Polar
3z2-r2-1.285
x2-y2-0.460
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.155 0.000 0.000
y 0.000 2.049 0.000
z 0.000 0.000 3.475


<r2> (average value of r2) Å2
<r2> 16.436
(<r2>)1/2 4.054