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

using model chemistry: BLYP/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 BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-93.905354
Energy at 298.15K-93.906640
HF Energy-93.905354
Nuclear repulsion energy27.582362
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 BLYP/6-31G(2df,p)
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 3159 3141 21.41      
2 A1 1573 1564 10.68      
3 A1 1391 1383 8.13      
4 B1 714 710 129.65      
5 B2 3147 3129 10.45      
6 B2 975 970 0.75      

Unscaled Zero Point Vibrational Energy (zpe) 5479.2 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 5449.1 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 BLYP/6-31G(2df,p)
ABC
11.33111 1.24110 1.11858

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.859
N2 0.000 0.000 0.444
H3 0.000 0.859 1.023
H4 0.000 -0.859 1.023

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30342.06882.0688
N21.30341.03581.0358
H32.06881.03581.7182
H42.06881.03581.7182

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 123.957 C1 N2 H4 123.957
H3 N2 H4 112.085
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.227      
2 N -0.250      
3 H 0.239      
4 H 0.239      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 3.560 3.560
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.619 0.000 0.000
y 0.000 -10.991 0.000
z 0.000 0.000 -13.528
Traceless
 xyz
x -0.359 0.000 0.000
y 0.000 2.082 0.000
z 0.000 0.000 -1.722
Polar
3z2-r2-3.445
x2-y2-1.628
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.715 0.000 0.000
y 0.000 2.568 0.000
z 0.000 0.000 3.750


<r2> (average value of r2) Å2
<r2> 17.110
(<r2>)1/2 4.136