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

using model chemistry: CCSD=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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-93.700279
Energy at 298.15K-93.701584
HF Energy-93.398489
Nuclear repulsion energy27.598377
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=FULL/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3409 3409 0.40      
2 A1 1644 1644 48.41      
3 A1 1427 1427 25.41      
4 B1 719 719 165.01      
5 B2 3495 3495 12.10      
6 B2 1034 1034 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 5863.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5863.9 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=FULL/aug-cc-pVDZ
ABC
11.22880 1.23967 1.11642

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.860
N2 0.000 0.000 0.451
H3 0.000 0.863 1.001
H4 0.000 -0.863 1.001

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.31092.05082.0508
N21.31091.02311.0231
H32.05081.02311.7261
H42.05081.02311.7261

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 122.481 C1 N2 H4 122.481
H3 N2 H4 115.038
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability