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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: B97D3/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/cc-pVDZ
 hartrees
Energy at 0K-110.548600
Energy at 298.15K 
HF Energy-110.548600
Nuclear repulsion energy32.282316
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 B97D3/cc-pVDZ
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 2734 2711 207.16 441.76 0.15 0.27
2 A1 1711 1696 37.80 36.24 0.17 0.28
3 A1 1620 1606 41.67 31.98 0.59 0.74
4 B1 973 965 66.49 5.73 0.75 0.86
5 B2 2530 2508 508.52 703.24 0.75 0.86
6 B2 1279 1268 9.74 34.61 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5423.1 cm-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 5377.0 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 B97D3/cc-pVDZ
ABC
10.93844 1.28830 1.15255

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.452
N2 0.000 0.000 0.758
H3 0.000 0.874 -1.074
H4 0.000 -0.874 -1.074

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.21021.07301.0730
N21.21022.03012.0301
H31.07302.03011.7488
H41.07302.03011.7488

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 125.424 N2 N1 H4 125.424
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.112      
2 N -0.260      
3 H 0.074      
4 H 0.074      


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 -3.050 3.050
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.568 0.000 0.000
y 0.000 -11.510 0.000
z 0.000 0.000 -12.153
Traceless
 xyz
x 0.264 0.000 0.000
y 0.000 0.350 0.000
z 0.000 0.000 -0.614
Polar
3z2-r2-1.228
x2-y2-0.058
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.037 0.000 0.000
y 0.000 2.384 0.000
z 0.000 0.000 3.612


<r2> (average value of r2) Å2
<r2> 16.625
(<r2>)1/2 4.077