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

using model chemistry: M06-2X/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at M06-2X/6-311G**
 hartrees
Energy at 0K-93.913983
Energy at 298.15K-93.915302
HF Energy-93.913983
Nuclear repulsion energy27.873705
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 M06-2X/6-311G**
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 3381 3381 0.16      
2 A1 1636 1636 50.02      
3 A1 1460 1460 13.39      
4 B1 753 753 186.38      
5 B2 3447 3447 9.55      
6 B2 1040 1040 0.97      

Unscaled Zero Point Vibrational Energy (zpe) 5858.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5858.7 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 M06-2X/6-311G**
ABC
11.35697 1.27037 1.14256

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.849
N2 0.000 0.000 0.443
H3 0.000 0.858 0.998
H4 0.000 -0.858 0.998

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29202.03732.0373
N21.29201.02241.0224
H32.03731.02241.7163
H42.03731.02241.7163

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 122.927 C1 N2 H4 122.927
H3 N2 H4 114.146
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.112      
2 N -0.377      
3 H 0.245      
4 H 0.245      


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 3.695 3.695
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.002 0.000 0.000
y 0.000 -11.069 0.000
z 0.000 0.000 -13.805
Traceless
 xyz
x -0.565 0.000 0.000
y 0.000 2.335 0.000
z 0.000 0.000 -1.769
Polar
3z2-r2-3.539
x2-y2-1.933
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.725 0.000 0.000
y 0.000 2.452 0.000
z 0.000 0.000 3.554


<r2> (average value of r2) Å2
<r2> 17.052
(<r2>)1/2 4.129