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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-93.909059
Energy at 298.15K-93.910381
HF Energy-93.909059
Nuclear repulsion energy27.871485
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
(Å4/u)
Dep P Dep U
1 A1 3390 3390 0.16      
2 A1 1677 1677 44.68      
3 A1 1466 1466 16.89      
4 B1 757 757 207.55      
5 B2 3453 3453 4.73      
6 B2 1060 1060 1.79      

Unscaled Zero Point Vibrational Energy (zpe) 5900.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5900.7 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
11.40008 1.26912 1.14199

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 -0.850
N2 0.000 0.000 0.443
H3 0.000 0.857 1.000
H4 0.000 -0.857 1.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29232.03852.0385
N21.29231.02201.0220
H32.03851.02201.7130
H42.03851.02201.7130

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 123.060 C1 N2 H4 123.060
H3 N2 H4 113.881
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 -0.072      
2 N -0.637      
3 H 0.354      
4 H 0.354      


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 3.722 3.722
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.102 0.000 0.000
y 0.000 -11.064 0.000
z 0.000 0.000 -13.733
Traceless
 xyz
x -0.703 0.000 0.000
y 0.000 2.353 0.000
z 0.000 0.000 -1.650
Polar
3z2-r2-3.299
x2-y2-2.037
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.667 0.000 0.000
y 0.000 2.423 0.000
z 0.000 0.000 3.524


<r2> (average value of r2) Å2
<r2> 17.061
(<r2>)1/2 4.131