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

using model chemistry: CCSD(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 CCSD(T)/6-31G**
 hartrees
Energy at 0K-110.362712
Energy at 298.15K-110.365419
HF Energy-109.996702
Nuclear repulsion energy31.902604
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 CCSD(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 3297 3127        
2 Ag 1628 1544        
3 Ag 1568 1487        
4 Au 1336 1267        
5 Bu 3323 3152        
6 Bu 1354 1284        

Unscaled Zero Point Vibrational Energy (zpe) 6252.9 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 5930.9 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 CCSD(T)/6-31G**
ABC
9.86955 1.28196 1.13459

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.632 0.000
N2 0.000 -0.632 0.000
H3 0.998 0.907 0.000
H4 -0.998 -0.907 0.000

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.26441.03481.8341
N21.26441.83411.0348
H31.03481.83412.6964
H41.83411.03482.6964

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 105.387 N2 N1 H3 105.387
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability