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

using model chemistry: MP2/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-110.162135
Energy at 298.15K-110.164818
HF Energy-109.928863
Nuclear repulsion energy30.720254
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 MP2/LANL2DZ
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 3125 3009 97.92      
2 A1 1371 1320 0.02      
3 A1 1275 1228 3.33      
4 A2 1239 1193 0.00      
5 B2 3055 2942 77.57      
6 B2 1495 1440 34.43      

Unscaled Zero Point Vibrational Energy (zpe) 5779.7 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 5566.4 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 MP2/LANL2DZ
ABC
9.66097 1.16597 1.04040

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.656 -0.120
N2 0.000 -0.656 -0.120
H3 0.000 1.094 0.843
H4 0.000 -1.094 0.843

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.31171.05811.9972
N21.31171.99721.0581
H31.05811.99722.1873
H41.99721.05812.1873

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 114.441 N2 N1 H3 114.441
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability