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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-110.606672
Energy at 298.15K-110.609376
HF Energy-110.459948
Nuclear repulsion energy32.232393
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 B2PLYP=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 A1 3242 3110 31.68      
2 A1 1602 1537 2.17      
3 A1 1366 1311 3.38      
4 A2 1279 1227 0.00      
5 B2 3155 3027 59.11      
6 B2 1562 1499 57.65      

Unscaled Zero Point Vibrational Energy (zpe) 6103.1 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5855.3 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 B2PLYP=FULL/aug-cc-pVTZ
ABC
9.82286 1.31084 1.15651

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.620 -0.119
N2 0.000 -0.620 -0.119
H3 0.000 1.016 0.836
H4 0.000 -1.016 0.836

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.24081.03411.8949
N21.24081.89491.0341
H31.03411.89492.0321
H41.89491.03412.0321

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 112.498 N2 N1 H3 112.498
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability