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All results from a given calculation for H2NN (Isodiazene)

using model chemistry: CCSD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-110.308996
Energy at 298.15K 
HF Energy-109.969260
Nuclear repulsion energy32.279797
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/6-31G**
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 3200 2985 67.92      
2 A1 1793 1673 1.45      
3 A1 1634 1524 12.00      
4 B1 1009 941 127.82      
5 B2 3211 2994 106.43      
6 B2 1357 1266 6.05      

Unscaled Zero Point Vibrational Energy (zpe) 6102.4 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 5691.1 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/6-31G**
ABC
11.32683 1.27412 1.14529

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.465
N2 0.000 0.000 0.763
H3 0.000 0.859 -1.043
H4 0.000 -0.859 -1.043

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.22791.03591.0359
N21.22792.00052.0005
H31.03592.00051.7186
H41.03592.00051.7186

picture of Isodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 H3 123.955 N2 N1 H4 123.955
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability