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

using model chemistry: HF/TZVP

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/TZVP
 hartrees
Energy at 0K-93.415230
Energy at 298.15K-93.416573
HF Energy-93.415230
Nuclear repulsion energy28.102585
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/TZVP
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 3659 3324 13.45      
2 A1 1785 1622 79.27      
3 A1 1509 1371 49.31      
4 B1 768 698 228.00      
5 B2 3755 3412 32.56      
6 B2 1140 1036 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6307.9 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 5731.3 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/TZVP
ABC
11.64924 1.28407 1.15658

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.845
N2 0.000 0.000 0.444
H3 0.000 0.847 0.979
H4 0.000 -0.847 0.979

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.28922.01142.0114
N21.28921.00211.0021
H32.01141.00211.6946
H42.01141.00211.6946

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 122.270 C1 N2 H4 122.270
H3 N2 H4 115.460
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.133      
2 N -0.355      
3 H 0.244      
4 H 0.244      


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 3.675 3.675
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.188 0.000 0.000
y 0.000 -11.071 0.000
z 0.000 0.000 -14.265
Traceless
 xyz
x -0.520 0.000 0.000
y 0.000 2.655 0.000
z 0.000 0.000 -2.135
Polar
3z2-r2-4.271
x2-y2-2.116
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.004 0.000 0.000
y 0.000 2.670 0.000
z 0.000 0.000 3.472


<r2> (average value of r2) Å2
<r2> 17.039
(<r2>)1/2 4.128