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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-93.422220
Energy at 298.15K-93.423556
HF Energy-93.422220
Nuclear repulsion energy28.145788
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/Def2TZVPP
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 3666 3322 11.94      
2 A1 1775 1609 77.95      
3 A1 1508 1367 46.30      
4 B1 755 685 199.89      
5 B2 3762 3410 35.43      
6 B2 1133 1027 0.28      

Unscaled Zero Point Vibrational Energy (zpe) 6299.7 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 5710.0 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/Def2TZVPP
ABC
11.67817 1.28790 1.15997

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.844
N2 0.000 0.000 0.444
H3 0.000 0.846 0.977
H4 0.000 -0.846 0.977

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.28862.00822.0082
N21.28860.99970.9997
H32.00820.99971.6919
H42.00820.99971.6919

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 122.201 C1 N2 H4 122.201
H3 N2 H4 115.599
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.120      
2 N -0.302      
3 H 0.211      
4 H 0.211      


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 3.685 3.685
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.128 0.000 0.000
y 0.000 -11.147 0.000
z 0.000 0.000 -14.181
Traceless
 xyz
x -0.464 0.000 0.000
y 0.000 2.507 0.000
z 0.000 0.000 -2.043
Polar
3z2-r2-4.086
x2-y2-1.981
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.211 0.000 0.000
y 0.000 2.804 0.000
z 0.000 0.000 3.514


<r2> (average value of r2) Å2
<r2> 16.996
(<r2>)1/2 4.123