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

using model chemistry: B2PLYP=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at B2PLYP=FULL/3-21G*
 hartrees
Energy at 0K-109.860974
Energy at 298.15K-109.863668
HF Energy-109.779958
Nuclear repulsion energy31.270197
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/3-21G*
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 3092 3092 0.00      
2 Ag 1640 1640 0.00      
3 Ag 1297 1297 0.00      
4 Au 1324 1324 109.50      
5 Bu 3129 3129 59.75      
6 Bu 1349 1349 93.00      

Unscaled Zero Point Vibrational Energy (zpe) 5915.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5915.6 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/3-21G*
ABC
9.71122 1.22355 1.08664

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.647 0.000
N2 0.000 -0.647 0.000
H3 1.007 0.935 0.000
H4 -1.007 -0.935 0.000

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.29321.04711.8747
N21.29321.87471.0471
H31.04711.87472.7477
H41.87471.04712.7477

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 105.985 N2 N1 H3 105.985
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability