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

using model chemistry: B2PLYP=FULL/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/cc-pVTZ
 hartrees
Energy at 0K-110.599721
Energy at 298.15K-110.602427
HF Energy-110.456743
Nuclear repulsion energy32.239492
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/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 3234 3091 39.40      
2 A1 1611 1540 3.97      
3 A1 1371 1310 2.83      
4 A2 1286 1230 0.00      
5 B2 3143 3004 75.15      
6 B2 1572 1503 67.85      

Unscaled Zero Point Vibrational Energy (zpe) 6108.6 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 5838.6 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/cc-pVTZ
ABC
9.79605 1.31252 1.15744

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.620 -0.120
N2 0.000 -0.620 -0.120
H3 0.000 1.014 0.837
H4 0.000 -1.014 0.837

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.24021.03481.8940
N21.24021.89401.0348
H31.03481.89402.0290
H41.89401.03482.0290

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 112.403 N2 N1 H3 112.403
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability