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

using model chemistry: HF/SDD

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/SDD
 hartrees
Energy at 0K-93.359651
Energy at 298.15K-93.361033
HF Energy-93.359651
Nuclear repulsion energy27.541451
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/SDD
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 3725 3354 20.47      
2 A1 1823 1642 92.95      
3 A1 1431 1289 89.09      
4 B1 916 825 372.96      
5 B2 3846 3463 32.65      
6 B2 1152 1037 1.40      

Unscaled Zero Point Vibrational Energy (zpe) 6446.8 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 5804.7 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/SDD
ABC
11.66168 1.21510 1.10044

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.869
N2 0.000 0.000 0.460
H3 0.000 0.847 0.994
H4 0.000 -0.847 0.994

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.32892.04612.0461
N21.32891.00101.0010
H32.04611.00101.6937
H42.04611.00101.6937

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 122.220 C1 N2 H4 122.220
H3 N2 H4 115.561
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.007      
2 N -0.731      
3 H 0.362      
4 H 0.362      


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 3.614 3.614
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.199 0.000 0.000
y 0.000 -10.960 0.000
z 0.000 0.000 -14.381
Traceless
 xyz
x -0.528 0.000 0.000
y 0.000 2.830 0.000
z 0.000 0.000 -2.302
Polar
3z2-r2-4.604
x2-y2-2.239
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.536 0.000 0.000
y 0.000 2.331 0.000
z 0.000 0.000 3.228


<r2> (average value of r2) Å2
<r2> 17.444
(<r2>)1/2 4.177