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

using model chemistry: CCSD(T)=FULL/aug-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 CCSD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-93.814750
Energy at 298.15K-93.816060
HF Energy-93.419460
Nuclear repulsion energy27.899378
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-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 3400 3277        
2 A1 1640 1581        
3 A1 1450 1398        
4 B1 741 714        
5 B2 3453 3328        
6 B2 1006 969        

Unscaled Zero Point Vibrational Energy (zpe) 5845.4 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 5633.2 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-pVTZ
ABC
11.44221 1.26957 1.14277

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.850
N2 0.000 0.000 0.444
H3 0.000 0.855 0.995
H4 0.000 -0.855 0.995

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29362.03292.0329
N21.29361.01701.0170
H32.03291.01701.7099
H42.03291.01701.7099

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 122.788 C1 N2 H4 122.788
H3 N2 H4 114.424
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability