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

using model chemistry: CCD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at CCD/cc-pVTZ
 hartrees
Energy at 0K-93.757539
Energy at 298.15K-93.758856
HF Energy-93.418006
Nuclear repulsion energy27.917232
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 CCD/cc-pVTZ
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 3465 3235 3.10      
2 A1 1657 1547 55.32      
3 A1 1466 1369 22.77      
4 B1 740 691 170.64      
5 B2 3549 3314 18.24      
6 B2 1046 977 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 5961.3 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 5566.1 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 CCD/cc-pVTZ
ABC
11.45269 1.27025 1.14343

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.849
N2 0.000 0.000 0.445
H3 0.000 0.855 0.991
H4 0.000 -0.855 0.991

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29442.02872.0287
N21.29441.01381.0138
H32.02871.01381.7091
H42.02871.01381.7091

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 122.553 C1 N2 H4 122.553
H3 N2 H4 114.894
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability