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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: B1B95/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 B1B95/cc-pVTZ
 hartrees
Energy at 0K-110.600519
Energy at 298.15K 
HF Energy-110.600519
Nuclear repulsion energy32.718353
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 B1B95/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 3063 2931 115.10 358.98 0.13 0.22
2 A1 1744 1669 3.15 29.54 0.20 0.33
3 A1 1650 1579 29.91 15.29 0.52 0.68
4 B1 1020 976 97.09 2.65 0.75 0.86
5 B2 3029 2900 128.10 418.21 0.75 0.86
6 B2 1340 1283 3.70 13.71 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5923.0 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 5668.9 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 B1B95/cc-pVTZ
ABC
11.24811 1.32030 1.18160

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.454
N2 0.000 0.000 0.749
H3 0.000 0.862 -1.035
H4 0.000 -0.862 -1.035

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.20321.04011.0401
N21.20321.98211.9821
H31.04011.98211.7246
H41.04011.98211.7246

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 123.997 N2 N1 H4 123.997
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.003      
2 N -0.288      
3 H 0.146      
4 H 0.146      


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 -3.414 3.414
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.852 0.000 0.000
y 0.000 -11.411 0.000
z 0.000 0.000 -12.341
Traceless
 xyz
x 0.023 0.000 0.000
y 0.000 0.686 0.000
z 0.000 0.000 -0.709
Polar
3z2-r2-1.418
x2-y2-0.441
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.428 0.000 0.000
y 0.000 2.264 0.000
z 0.000 0.000 3.653


<r2> (average value of r2) Å2
<r2> 16.416
(<r2>)1/2 4.052