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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: SVWN/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-110.063300
Energy at 298.15K 
HF Energy-110.063300
Nuclear repulsion energy32.616275
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/6-311+G(3df,2p)
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 2834 2834 195.71 372.87 0.12 0.21
2 A1 1703 1703 57.57 23.06 0.29 0.45
3 A1 1640 1640 19.26 17.62 0.64 0.78
4 B1 1014 1014 86.79 6.23 0.75 0.86
5 B2 2707 2707 233.91 829.41 0.75 0.86
6 B2 1286 1286 12.24 12.61 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5591.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5591.7 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/6-311+G(3df,2p)
ABC
10.85008 1.32224 1.17861

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.449
N2 0.000 0.000 0.749
H3 0.000 0.878 -1.050
H4 0.000 -0.878 -1.050

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.19741.06441.0644
N21.19742.00202.0020
H31.06442.00201.7559
H41.06442.00201.7559

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 124.428 N2 N1 H4 124.428
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.079      
2 N -0.360      
3 H 0.140      
4 H 0.140      


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 -3.486 3.486
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.330 0.000 0.000
y 0.000 -11.998 0.000
z 0.000 0.000 -12.917
Traceless
 xyz
x 0.128 0.000 0.000
y 0.000 0.625 0.000
z 0.000 0.000 -0.753
Polar
3z2-r2-1.506
x2-y2-0.332
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.920 0.000 0.000
y 0.000 3.226 0.000
z 0.000 0.000 4.333


<r2> (average value of r2) Å2
<r2> 16.837
(<r2>)1/2 4.103