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

using model chemistry: ROHF/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at ROHF/3-21G*
 hartrees
Energy at 0K-92.862357
Energy at 298.15K-92.863739
HF Energy-92.862357
Nuclear repulsion energy27.702079
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 ROHF/3-21G*
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 3615 3284 17.11      
2 A1 1818 1652 76.19      
3 A1 1430 1300 55.06      
4 B1 914 830 340.11      
5 B2 3703 3364 26.94      
6 B2 1148 1043 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 6313.8 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 5736.1 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 ROHF/3-21G*
ABC
11.63854 1.23737 1.11846

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.861
N2 0.000 0.000 0.453
H3 0.000 0.848 0.995
H4 0.000 -0.848 0.995

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.31392.04052.0405
N21.31391.00621.0062
H32.04051.00621.6954
H42.04051.00621.6954

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 122.602 C1 N2 H4 122.602
H3 N2 H4 114.796
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.173      
2 N -0.891      
3 H 0.359      
4 H 0.359      


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 3.482 3.482
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.666 0.000 0.000
y 0.000 -10.689 0.000
z 0.000 0.000 -13.800
Traceless
 xyz
x -0.421 0.000 0.000
y 0.000 2.543 0.000
z 0.000 0.000 -2.122
Polar
3z2-r2-4.244
x2-y2-1.977
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 17.037
(<r2>)1/2 4.128