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

using model chemistry: B2PLYP=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-110.541896
Energy at 298.15K-110.544604
HF Energy-110.429478
Nuclear repulsion energy32.061843
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-pVDZ
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 3226 3092 0.00      
2 Ag 1628 1560 0.00      
3 Ag 1593 1527 0.00      
4 Au 1344 1289 91.17      
5 Bu 3255 3120 40.28      
6 Bu 1351 1295 77.92      

Unscaled Zero Point Vibrational Energy (zpe) 6198.5 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 5941.3 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/cc-pVDZ
ABC
9.78816 1.30275 1.14973

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.626 0.000
N2 0.000 -0.626 0.000
H3 1.003 0.904 0.000
H4 -1.003 -0.904 0.000

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.25271.04081.8297
N21.25271.82971.0408
H31.04081.82972.7006
H41.82971.04082.7006

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 105.465 N2 N1 H3 105.465
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability