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

using model chemistry: ROHF/6-311G**

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/6-311G**
 hartrees
Energy at 0K-93.407604
Energy at 298.15K-93.408936
HF Energy-93.407604
Nuclear repulsion energy28.051840
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/6-311G**
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 3664 3344 12.16      
2 A1 1782 1626 81.89      
3 A1 1509 1377 42.31      
4 B1 745 680 217.96      
5 B2 3762 3433 28.57      
6 B2 1132 1033 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 6296.7 cm-1
Scaled (by 0.9126) Zero Point Vibrational Energy (zpe) 5746.4 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/6-311G**
ABC
11.63287 1.27831 1.15175

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.847
N2 0.000 0.000 0.446
H3 0.000 0.848 0.980
H4 0.000 -0.848 0.980

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29242.01432.0143
N21.29241.00251.0025
H32.01431.00251.6958
H42.01431.00251.6958

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 122.240 C1 N2 H4 122.240
H3 N2 H4 115.519
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.079      
2 N -0.379      
3 H 0.229      
4 H 0.229      


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 3.611 3.611
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.918 0.000 0.000
y 0.000 -10.922 0.000
z 0.000 0.000 -14.015
Traceless
 xyz
x -0.450 0.000 0.000
y 0.000 2.545 0.000
z 0.000 0.000 -2.096
Polar
3z2-r2-4.191
x2-y2-1.997
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> 16.934
(<r2>)1/2 4.115