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

using model chemistry: TPSSh/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-93.953590
Energy at 298.15K-93.954895
HF Energy-93.953590
Nuclear repulsion energy27.665878
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/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 3297 3189 6.84      
2 A1 1616 1563 32.30      
3 A1 1413 1367 16.54      
4 B1 731 707 155.54      
5 B2 3351 3242 1.08      
6 B2 1006 973 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5706.5 cm-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 5519.9 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/aug-cc-pVDZ
ABC
11.25332 1.24911 1.12431

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.857
N2 0.000 0.000 0.447
H3 0.000 0.862 1.005
H4 0.000 -0.862 1.005

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30342.05182.0518
N21.30341.02721.0272
H32.05181.02721.7242
H42.05181.02721.7242

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 122.938 C1 N2 H4 122.938
H3 N2 H4 114.124
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability