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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-110.480634
Energy at 298.15K 
HF Energy-110.012471
Nuclear repulsion energy32.490474
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)=FULL/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3149 3035        
2 A1 1739 1676        
3 A1 1595 1537        
4 B1 1006 970        
5 B2 3143 3029        
6 B2 1318 1270        

Unscaled Zero Point Vibrational Energy (zpe) 5975.3 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 5758.4 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)=FULL/aug-cc-pVTZ
ABC
11.24464 1.29608 1.16213

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.462
N2 0.000 0.000 0.757
H3 0.000 0.862 -1.030
H4 0.000 -0.862 -1.030

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.21871.03281.0328
N21.21871.98421.9842
H31.03281.98421.7248
H41.03281.98421.7248

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 123.383 N2 N1 H4 123.383
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability