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

using model chemistry: MP2=FULL/aug-cc-pVTZ

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=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-110.489226
Energy at 298.15K-110.491934
HF Energy-110.041331
Nuclear repulsion energy32.254250
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=FULL/aug-cc-pVTZ
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 3346 3183 0.00      
2 Ag 1624 1545 0.00      
3 Ag 1532 1457 0.00      
4 Au 1351 1285 83.96      
5 Bu 3378 3214 8.72      
6 Bu 1351 1286 92.46      

Unscaled Zero Point Vibrational Energy (zpe) 6290.6 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 5984.9 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 MP2=FULL/aug-cc-pVTZ
ABC
10.15805 1.30912 1.15967

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.624 0.000
N2 0.000 -0.624 0.000
H3 0.985 0.907 0.000
H4 -0.985 -0.907 0.000

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.24881.02521.8214
N21.24881.82141.0252
H31.02521.82142.6791
H41.82141.02522.6791

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 106.028 N2 N1 H3 106.028
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability