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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULLultrafine/Def2TZVPP
 hartrees
Energy at 0K-110.578934
Energy at 298.15K 
HF Energy-110.438233
Nuclear repulsion energy32.562671
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 B2PLYP=FULLultrafine/Def2TZVPP
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 3081 3081 109.04 396.71 0.12 0.21
2 A1 1740 1740 1.97 32.14 0.21 0.34
3 A1 1606 1606 33.49 16.07 0.46 0.63
4 B1 1017 1017 105.58 2.57 0.75 0.86
5 B2 3071 3071 106.26 466.08 0.75 0.86
6 B2 1336 1336 6.31 14.81 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5925.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5925.7 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 B2PLYP=FULLultrafine/Def2TZVPP
ABC
11.22613 1.30485 1.16897

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.458
N2 0.000 0.000 0.754
H3 0.000 0.863 -1.036
H4 0.000 -0.863 -1.036

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.21201.03851.0385
N21.21201.98681.9868
H31.03851.98681.7263
H41.03851.98681.7263

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 123.785 N2 N1 H4 123.785
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability