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All results from a given calculation for N2H2 ((E)-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 C2H 1Ag
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-110.173174
Energy at 298.15K-110.175858
HF Energy-109.940786
Nuclear repulsion energy30.770765
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 Ag 3242 3123 0.00      
2 Ag 1577 1518 0.00      
3 Ag 1284 1236 0.00      
4 Au 1297 1249 133.81      
5 Bu 3279 3158 46.16      
6 Bu 1276 1229 96.97      

Unscaled Zero Point Vibrational Energy (zpe) 5977.7 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 5757.1 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
9.84259 1.16959 1.04537

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.661 0.000
N2 0.000 -0.661 0.000
H3 1.001 0.967 0.000
H4 -1.001 -0.967 0.000

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.32131.04671.9104
N21.32131.91041.0467
H31.04671.91042.7829
H41.91041.04672.7829

picture of (E)-diazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 106.992 N2 N1 H3 106.992
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability