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All results from a given calculation for CNH2 (Aminomethylidyne radical)

using model chemistry: TPSSh/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at TPSSh/6-31G
 hartrees
Energy at 0K-93.906812
Energy at 298.15K-93.908166
HF Energy-93.906812
Nuclear repulsion energy27.376360
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 TPSSh/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 3334 3208 4.72      
2 A1 1689 1625 25.34      
3 A1 1374 1322 25.37      
4 B1 868 835 287.91      
5 B2 3392 3263 0.35      
6 B2 1057 1017 3.09      

Unscaled Zero Point Vibrational Energy (zpe) 5856.7 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 5634.8 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 TPSSh/6-31G
ABC
11.40148 1.21097 1.09470

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.870
N2 0.000 0.000 0.455
H3 0.000 0.856 1.018
H4 0.000 -0.856 1.018

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.32462.07342.0734
N21.32461.02531.0253
H32.07341.02531.7129
H42.07341.02531.7129

picture of Aminomethylidyne radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H3 123.347 C1 N2 H4 123.347
H3 N2 H4 113.307
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability