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

using model chemistry: wB97X-D/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at wB97X-D/6-31+G**
 hartrees
Energy at 0K-93.906887
Energy at 298.15K-93.908203
HF Energy-93.906887
Nuclear repulsion energy27.773761
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 wB97X-D/6-31+G**
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 3421 3258 0.23      
2 A1 1646 1567 52.04      
3 A1 1452 1383 26.39      
4 B1 754 718 206.33      
5 B2 3498 3331 17.59      
6 B2 1036 987 1.18      

Unscaled Zero Point Vibrational Energy (zpe) 5903.2 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 5621.6 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 wB97X-D/6-31+G**
ABC
11.35440 1.25791 1.13245

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.854
N2 0.000 0.000 0.447
H3 0.000 0.860 0.997
H4 0.000 -0.860 0.997

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30112.04142.0414
N21.30111.02081.0208
H32.04141.02081.7193
H42.04141.02081.7193

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 122.633 C1 N2 H4 122.633
H3 N2 H4 114.735
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.170      
2 N -0.471      
3 H 0.320      
4 H 0.320      


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 3.883 3.883
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.434 0.000 0.000
y 0.000 -11.327 0.000
z 0.000 0.000 -14.081
Traceless
 xyz
x -0.730 0.000 0.000
y 0.000 2.430 0.000
z 0.000 0.000 -1.700
Polar
3z2-r2-3.401
x2-y2-2.106
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.263 0.000 0.000
y 0.000 2.958 0.000
z 0.000 0.000 4.033


<r2> (average value of r2) Å2
<r2> 17.322
(<r2>)1/2 4.162