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

using model chemistry: CCD/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 CCD/6-31G(2df,p)
 hartrees
Energy at 0K-110.395558
Energy at 298.15K-110.398267
HF Energy-109.998104
Nuclear repulsion energy32.206043
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 CCD/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 3309 3134 20.05      
2 A1 1674 1585 3.21      
3 A1 1404 1330 1.82      
4 A2 1297 1228 0.00      
5 B2 3232 3061 54.18      
6 B2 1596 1511 69.97      

Unscaled Zero Point Vibrational Energy (zpe) 6255.2 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 5924.9 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 CCD/6-31G(2df,p)
ABC
9.75885 1.31011 1.15504

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.621 -0.120
N2 0.000 -0.621 -0.120
H3 0.000 1.011 0.839
H4 0.000 -1.011 0.839

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.24231.03491.8932
N21.24231.89321.0349
H31.03491.89322.0229
H41.89321.03492.0229

picture of (Z)-Diazene state 1 conformation 1
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