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

using model chemistry: QCISD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at QCISD(T)/6-31G*
 hartrees
Energy at 0K-110.343911
Energy at 298.15K-110.346616
HF Energy-109.989624
Nuclear repulsion energy31.821761
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 QCISD(T)/6-31G*
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 3218 3087        
2 Ag 1635 1568        
3 Ag 1561 1498        
4 Au 1323 1270        
5 Bu 3246 3114        
6 Bu 1359 1303        

Unscaled Zero Point Vibrational Energy (zpe) 6170.8 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 5919.7 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 QCISD(T)/6-31G*
ABC
9.79027 1.27719 1.12980

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.633 0.000
N2 0.000 -0.633 0.000
H3 1.003 0.913 0.000
H4 -1.003 -0.913 0.000

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.26571.04091.8422
N21.26571.84221.0409
H31.04091.84222.7115
H41.84221.04092.7115

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 105.588 N2 N1 H3 105.588
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability