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

using model chemistry: HF/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at HF/aug-cc-pVQZ
 hartrees
Energy at 0K-93.425615
Energy at 298.15K-93.426952
HF Energy-93.425615
Nuclear repulsion energy28.152836
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 HF/aug-cc-pVQZ
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 3661 3326 11.59      
2 A1 1775 1613 79.16      
3 A1 1505 1367 49.23      
4 B1 757 687 192.45      
5 B2 3758 3414 37.35      
6 B2 1133 1029 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 6294.5 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 5718.5 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 HF/aug-cc-pVQZ
ABC
11.68241 1.28852 1.16052

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.843
N2 0.000 0.000 0.444
H3 0.000 0.846 0.976
H4 0.000 -0.846 0.976

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.28732.00682.0068
N21.28730.99960.9996
H32.00680.99961.6922
H42.00680.99961.6922

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 122.177 C1 N2 H4 122.177
H3 N2 H4 115.647
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.052      
2 N -0.615      
3 H 0.333      
4 H 0.333      


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 3.658 3.658
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.195 0.000 0.000
y 0.000 -11.235 0.000
z 0.000 0.000 -14.212
Traceless
 xyz
x -0.472 0.000 0.000
y 0.000 2.469 0.000
z 0.000 0.000 -1.997
Polar
3z2-r2-3.994
x2-y2-1.960
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.611 0.000 0.000
y 0.000 3.178 0.000
z 0.000 0.000 3.733


<r2> (average value of r2) Å2
<r2> 17.031
(<r2>)1/2 4.127