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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: HF/daug-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 HF/daug-cc-pVTZ
 hartrees
Energy at 0K-110.013832
Energy at 298.15K 
HF Energy-110.013832
Nuclear repulsion energy32.928094
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/daug-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 3509 3174 11.49 192.51 0.09 0.17
2 A1 1869 1691 11.87 8.58 0.41 0.59
3 A1 1691 1530 0.21 5.11 0.51 0.67
4 B1 1030 931 157.11 0.38 0.75 0.86
5 B2 3597 3254 0.08 148.76 0.75 0.86
6 B2 1442 1305 0.91 0.68 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6569.1 cm-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 5942.4 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 HF/daug-cc-pVTZ
ABC
11.53004 1.32962 1.19214

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

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 -1.003
H4 0.000 -0.852 -1.003

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.20741.00991.0099
N21.20741.94641.9464
H31.00991.94641.7034
H41.00991.94641.7034

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 122.509 N2 N1 H4 122.509
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.069      
2 N -0.848      
3 H 0.390      
4 H 0.390      


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 -3.564 3.564
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.178 0.000 0.000
y 0.000 -11.470 0.000
z 0.000 0.000 -12.416
Traceless
 xyz
x -0.235 0.000 0.000
y 0.000 0.827 0.000
z 0.000 0.000 -0.592
Polar
3z2-r2-1.183
x2-y2-0.708
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.961 0.000 0.000
y 0.000 2.545 0.000
z 0.000 0.000 3.487


<r2> (average value of r2) Å2
<r2> 16.362
(<r2>)1/2 4.045