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

using model chemistry: HF/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-16.202503
Energy at 298.15K-16.203882
HF Energy-16.202503
Nuclear repulsion energy15.607453
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/CEP-121G
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 3679 3357 12.29      
2 A1 1820 1661 87.99      
3 A1 1409 1286 85.51      
4 B1 886 808 343.41      
5 B2 3806 3473 20.65      
6 B2 1148 1048 1.01      

Unscaled Zero Point Vibrational Energy (zpe) 6373.8 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 5816.1 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 HF/CEP-121G
ABC
11.62209 1.21017 1.09605

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.870
N2 0.000 0.000 0.462
H3 0.000 0.848 0.994
H4 0.000 -0.848 0.994

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.33222.04832.0483
N21.33221.00141.0014
H32.04831.00141.6966
H42.04831.00141.6966

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 122.100 C1 N2 H4 122.100
H3 N2 H4 115.800
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.069      
2 N -0.606      
3 H 0.338      
4 H 0.338      


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 3.623 3.623
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.292 0.000 0.000
y 0.000 -11.027 0.000
z 0.000 0.000 -14.343
Traceless
 xyz
x -0.607 0.000 0.000
y 0.000 2.790 0.000
z 0.000 0.000 -2.184
Polar
3z2-r2-4.367
x2-y2-2.265
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.837 0.000 0.000
y 0.000 2.584 0.000
z 0.000 0.000 3.343


<r2> (average value of r2) Å2
<r2> 15.561
(<r2>)1/2 3.945