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All results from a given calculation for N2H2 ((E)-diazene)

using model chemistry: MP3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-110.394719
Energy at 298.15K-110.397433
HF Energy-110.035397
Nuclear repulsion energy32.424990
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 MP3/TZVP
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 3358 3140 0.00      
2 Ag 1685 1576 0.00      
3 Ag 1644 1537 0.00      
4 Au 1371 1282 87.99      
5 Bu 3391 3171 26.14      
6 Bu 1377 1287 75.81      

Unscaled Zero Point Vibrational Energy (zpe) 6412.2 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 5996.7 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 MP3/TZVP
ABC
10.18083 1.32737 1.17427

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.619 0.000
N2 0.000 -0.619 0.000
H3 0.986 0.909 0.000
H4 -0.986 -0.909 0.000

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.23811.02751.8181
N21.23811.81811.0275
H31.02751.81812.6814
H41.81811.02752.6814

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 106.362 N2 N1 H3 106.362
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability