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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: CCSD(T)=FULL/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-110.361533
Energy at 298.15K 
HF Energy-109.987350
Nuclear repulsion energy32.070254
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/daug-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 A1 3098 3098        
2 A1 1723 1723        
3 A1 1574 1574        
4 B1 981 981        
5 B2 3110 3110        
6 B2 1307 1307        

Unscaled Zero Point Vibrational Energy (zpe) 5896.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5896.7 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 CCSD(T)=FULL/daug-cc-pVDZ
ABC
11.02889 1.26080 1.13145

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.469
N2 0.000 0.000 0.767
H3 0.000 0.871 -1.044
H4 0.000 -0.871 -1.044

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.23601.04341.0434
N21.23602.00932.0093
H31.04342.00931.7416
H41.04342.00931.7416

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 123.427 N2 N1 H4 123.427
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability