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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G*
 hartrees
Energy at 0K-148.578338
Energy at 298.15K 
Nuclear repulsion energy61.318652
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 HSEh1PBE/6-31G*
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/6-31G*
ABC
9.21095 0.37940 0.36439

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.137
N2 0.000 0.000 0.152
N3 0.000 0.000 1.293
H4 0.000 0.953 -1.645
H5 0.000 -0.953 -1.645

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.28822.42961.07991.0799
N21.28821.14132.03352.0335
N32.42961.14133.08853.0885
H41.07992.03353.08851.9058
H51.07992.03353.08851.9058

picture of diazomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 N3 180.000 N2 C1 H4 118.074
N2 C1 H5 118.074 H4 C1 H5 123.852
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.395      
2 N 0.182      
3 N -0.216      
4 H 0.214      
5 H 0.214      


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