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

using model chemistry: QCISD(TQ)/aug-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 QCISD(TQ)/aug-cc-pVDZ
 hartrees
Energy at 0K-110.397315
Energy at 298.15K-110.400019
HF Energy-110.015614
Nuclear repulsion energy31.808732
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(TQ)/aug-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 3233 3233        
2 Ag 1604 1604        
3 Ag 1547 1547        
4 Au 1304 1304        
5 Bu 3263 3263        
6 Bu 1334 1334        

Unscaled Zero Point Vibrational Energy (zpe) 6142.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6142.5 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(TQ)/aug-cc-pVDZ
ABC
9.80345 1.27560 1.12873

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/aug-cc-pVDZ

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 1.002 0.915 0.000
H4 -1.002 -0.915 0.000

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.26591.04141.8445
N21.26591.84451.0414
H31.04141.84452.7150
H41.84451.04142.7150

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 105.738 N2 N1 H3 105.738
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability