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All results from a given calculation for N2H2 ((Z)-Diazene)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-110.553617
Energy at 298.15K-110.556322
HF Energy-110.421776
Nuclear repulsion energy32.140513
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=FULL/6-31G(2df,p)
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 3243 3243 29.32      
2 A1 1622 1622 4.02      
3 A1 1372 1372 4.83      
4 A2 1288 1288 0.00      
5 B2 3155 3155 84.62      
6 B2 1575 1575 67.24      

Unscaled Zero Point Vibrational Energy (zpe) 6127.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6127.2 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=FULL/6-31G(2df,p)
ABC
9.75515 1.30383 1.15011

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.622 -0.120
N2 0.000 -0.622 -0.120
H3 0.000 1.019 0.839
H4 0.000 -1.019 0.839

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.24411.03751.9004
N21.24411.90041.0375
H31.03751.90042.0377
H41.90041.03752.0377

picture of (Z)-Diazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 112.485 N2 N1 H3 112.485
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability