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

using model chemistry: QCISD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-93.717682
Energy at 298.15K-93.718990
HF Energy-93.390818
Nuclear repulsion energy27.777339
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 QCISD/6-31G(2df,p)
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 3454 3272 1.61      
2 A1 1649 1562 40.38      
3 A1 1448 1372 19.08      
4 B1 732 694 166.85      
5 B2 3526 3341 8.72      
6 B2 1029 975 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 5918.9 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 5607.5 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 QCISD/6-31G(2df,p)
ABC
11.49055 1.25400 1.13061

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.855
N2 0.000 0.000 0.447
H3 0.000 0.853 1.001
H4 0.000 -0.853 1.001

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30172.04232.0423
N21.30171.01711.0171
H32.04231.01711.7063
H42.04231.01711.7063

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 122.991 C1 N2 H4 122.991
H3 N2 H4 114.018
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability