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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: HF/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 HF/6-311+G(3df,2p)
 hartrees
Energy at 0K-110.010539
Energy at 298.15K 
HF Energy-110.010539
Nuclear repulsion energy32.925310
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 HF/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 3521 3200 9.54 165.95 0.10 0.18
2 A1 1869 1698 11.72 9.59 0.45 0.62
3 A1 1696 1541 0.36 6.84 0.40 0.57
4 B1 1034 940 158.06 0.42 0.75 0.86
5 B2 3611 3281 0.03 135.35 0.75 0.86
6 B2 1442 1310 1.00 0.81 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6587.0 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 5984.9 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 HF/6-311+G(3df,2p)
ABC
11.53150 1.32937 1.19196

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.460
N2 0.000 0.000 0.747
H3 0.000 0.852 -1.004
H4 0.000 -0.852 -1.004

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.20741.01021.0102
N21.20741.94691.9469
H31.01021.94691.7032
H41.01021.94691.7032

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 122.541 N2 N1 H4 122.541
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.118      
2 N -0.363      
3 H 0.123      
4 H 0.123      


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 -3.591 3.591
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.203 0.000 0.000
y 0.000 -11.494 0.000
z 0.000 0.000 -12.364
Traceless
 xyz
x -0.274 0.000 0.000
y 0.000 0.790 0.000
z 0.000 0.000 -0.515
Polar
3z2-r2-1.031
x2-y2-0.709
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.825 0.000 0.000
y 0.000 2.370 0.000
z 0.000 0.000 3.352


<r2> (average value of r2) Å2
<r2> 16.363
(<r2>)1/2 4.045