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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: SVWN/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at SVWN/cc-pVTZ
 hartrees
Energy at 0K-110.064155
Energy at 298.15K 
HF Energy-110.064155
Nuclear repulsion energy32.616541
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 SVWN/cc-pVTZ
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 2797 2769 192.97 474.01 0.14 0.25
2 A1 1710 1694 59.63 48.49 0.18 0.30
3 A1 1642 1626 23.55 19.63 0.75 0.86
4 B1 1011 1001 77.82 5.73 0.75 0.86
5 B2 2639 2614 350.07 764.04 0.75 0.86
6 B2 1285 1273 10.53 32.82 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5542.1 cm-1
Scaled (by 0.9903) Zero Point Vibrational Energy (zpe) 5488.4 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 SVWN/cc-pVTZ
ABC
10.85413 1.32255 1.17890

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.447
N2 0.000 0.000 0.749
H3 0.000 0.878 -1.055
H4 0.000 -0.878 -1.055

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.19591.06761.0676
N21.19592.00582.0058
H31.06762.00581.7556
H41.06762.00581.7556

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 124.694 N2 N1 H4 124.694
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.021      
2 N -0.269      
3 H 0.124      
4 H 0.124      


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 -3.302 3.302
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.019 0.000 0.000
y 0.000 -11.696 0.000
z 0.000 0.000 -12.654
Traceless
 xyz
x 0.156 0.000 0.000
y 0.000 0.640 0.000
z 0.000 0.000 -0.796
Polar
3z2-r2-1.592
x2-y2-0.323
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.452 0.000 0.000
y 0.000 2.695 0.000
z 0.000 0.000 4.035


<r2> (average value of r2) Å2
<r2> 16.662
(<r2>)1/2 4.082