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

using model chemistry: BLYP/6-31G

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
 hartrees
Energy at 0K-93.871851
Energy at 298.15K-93.873185
HF Energy-93.871851
Nuclear repulsion energy27.226788
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
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 3161 3137 27.72      
2 A1 1632 1620 11.68      
3 A1 1334 1323 12.16      
4 B1 832 826 246.17      
5 B2 3172 3148 21.39      
6 B2 1024 1016 4.97      

Unscaled Zero Point Vibrational Energy (zpe) 5577.3 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 5534.9 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
ABC
11.23169 1.20149 1.08538

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.873
N2 0.000 0.000 0.454
H3 0.000 0.863 1.031
H4 0.000 -0.863 1.031

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.32732.09052.0905
N21.32731.03791.0379
H32.09051.03791.7258
H42.09051.03791.7258

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 123.759 C1 N2 H4 123.759
H3 N2 H4 112.482
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.004      
2 N -0.608      
3 H 0.302      
4 H 0.302      


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 3.534 3.534
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.735 0.000 0.000
y 0.000 -10.933 0.000
z 0.000 0.000 -13.552
Traceless
 xyz
x -0.492 0.000 0.000
y 0.000 2.211 0.000
z 0.000 0.000 -1.718
Polar
3z2-r2-3.436
x2-y2-1.802
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.327 0.000 0.000
y 0.000 2.388 0.000
z 0.000 0.000 3.705


<r2> (average value of r2) Å2
<r2> 17.382
(<r2>)1/2 4.169