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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-93.711059
Energy at 298.15K-93.712355
HF Energy-93.398155
Nuclear repulsion energy27.514631
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(T)=FULL/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 3370 3273        
2 A1 1624 1577        
3 A1 1402 1362        
4 B1 709 689        
5 B2 3454 3355        
6 B2 1016 987        

Unscaled Zero Point Vibrational Energy (zpe) 5787.6 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 5620.9 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 CCSD(T)=FULL/aug-cc-pVDZ
ABC
11.18873 1.23134 1.10927

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.863
N2 0.000 0.000 0.453
H3 0.000 0.865 1.004
H4 0.000 -0.865 1.004

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.31532.05742.0574
N21.31531.02561.0256
H32.05741.02561.7291
H42.05741.02561.7291

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 122.541 C1 N2 H4 122.541
H3 N2 H4 114.918
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability