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

using model chemistry: LSDA/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 LSDA/6-31G
 hartrees
Energy at 0K-93.359972
Energy at 298.15K-93.361325
HF Energy-93.359972
Nuclear repulsion energy27.488315
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 LSDA/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 3171 3107 25.88      
2 A1 1614 1581 15.95      
3 A1 1417 1389 6.23      
4 B1 880 862 264.09      
5 B2 3177 3113 17.84      
6 B2 1027 1006 7.78      

Unscaled Zero Point Vibrational Energy (zpe) 5643.5 cm-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 5529.0 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 LSDA/6-31G
ABC
11.19220 1.23395 1.11142

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.862
N2 0.000 0.000 0.446
H3 0.000 0.864 1.024
H4 0.000 -0.864 1.024

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30772.07422.0742
N21.30771.03981.0398
H32.07421.03981.7289
H42.07421.03981.7289

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 123.760 C1 N2 H4 123.760
H3 N2 H4 112.481
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.010      
2 N -0.668      
3 H 0.339      
4 H 0.339      


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 3.725 3.725
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.830 0.000 0.000
y 0.000 -10.884 0.000
z 0.000 0.000 -13.544
Traceless
 xyz
x -0.616 0.000 0.000
y 0.000 2.303 0.000
z 0.000 0.000 -1.687
Polar
3z2-r2-3.375
x2-y2-1.946
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.350 0.000 0.000
y 0.000 2.439 0.000
z 0.000 0.000 3.728


<r2> (average value of r2) Å2
<r2> 17.195
(<r2>)1/2 4.147