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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: CCSD(T)=FULL/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-110.359799
Energy at 298.15K 
HF Energy-109.987028
Nuclear repulsion energy32.074680
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-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 3101 3012        
2 A1 1721 1671        
3 A1 1576 1531        
4 B1 986 957        
5 B2 3117 3027        
6 B2 1308 1270        

Unscaled Zero Point Vibrational Energy (zpe) 5904.3 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 5734.3 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-pVDZ
ABC
11.02262 1.26134 1.13182

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-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 -1.043
H4 0.000 -0.871 -1.043

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.23581.04331.0433
N21.23582.00872.0087
H31.04332.00871.7421
H41.04332.00871.7421

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 123.394 N2 N1 H4 123.394
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability