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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: M06-2X/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/6-31+G**
 hartrees
Energy at 0K-110.561836
Energy at 298.15K 
HF Energy-110.561836
Nuclear repulsion energy32.440271
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 M06-2X/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 A1 3161 3010 60.10 291.97 0.12 0.22
2 A1 1749 1666 1.89 24.93 0.34 0.51
3 A1 1658 1579 8.85 9.65 0.75 0.86
4 B1 1025 976 135.45 2.38 0.75 0.86
5 B2 3194 3041 38.18 369.61 0.75 0.86
6 B2 1339 1275 8.83 4.93 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6062.7 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 5772.9 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 M06-2X/6-31+G**
ABC
11.15583 1.29398 1.15949

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.462
N2 0.000 0.000 0.757
H3 0.000 0.866 -1.034
H4 0.000 -0.866 -1.034

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.21871.03821.0382
N21.21871.98991.9899
H31.03821.98991.7317
H41.03821.98991.7317

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 123.492 N2 N1 H4 123.492
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.282      
2 N -0.295      
3 H 0.289      
4 H 0.289      


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 -3.774 3.774
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.317 0.000 0.000
y 0.000 -11.747 0.000
z 0.000 0.000 -12.556
Traceless
 xyz
x -0.166 0.000 0.000
y 0.000 0.690 0.000
z 0.000 0.000 -0.524
Polar
3z2-r2-1.047
x2-y2-0.570
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.433 0.000 0.000
y 0.000 2.380 0.000
z 0.000 0.000 3.695


<r2> (average value of r2) Å2
<r2> 16.768
(<r2>)1/2 4.095