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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: CISD/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-311+G(3df,2p)
 hartrees
Energy at 0K-110.385685
Energy at 298.15K 
HF Energy-110.010122
Nuclear repulsion energy32.699211
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 CISD/6-311+G(3df,2p)
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 3319 3060 37.81      
2 A1 1787 1647 0.71      
3 A1 1666 1536 7.26      
4 B1 1037 956 125.21      
5 B2 3369 3106 11.30      
6 B2 1377 1269 2.98      

Unscaled Zero Point Vibrational Energy (zpe) 6277.7 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 5786.8 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 CISD/6-311+G(3df,2p)
ABC
11.36431 1.31297 1.17699

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.460
N2 0.000 0.000 0.752
H3 0.000 0.858 -1.020
H4 0.000 -0.858 -1.020

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.21191.02451.0245
N21.21191.96861.9686
H31.02451.96861.7157
H41.02451.96861.7157

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 123.134 N2 N1 H4 123.134
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability