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

using model chemistry: HF/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-93.391544
Energy at 298.15K-93.392858
HF Energy-93.391544
Nuclear repulsion energy27.947569
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/cc-pVDZ
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 3659 3323 12.93      
2 A1 1754 1593 82.19      
3 A1 1512 1373 35.92      
4 B1 708 642 199.96      
5 B2 3764 3418 33.62      
6 B2 1112 1010 0.25      

Unscaled Zero Point Vibrational Energy (zpe) 6254.3 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 5678.9 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/cc-pVDZ
ABC
11.53814 1.26966 1.14380

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.850
N2 0.000 0.000 0.447
H3 0.000 0.851 0.986
H4 0.000 -0.851 0.986

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.29622.02322.0232
N21.29621.00771.0077
H32.02321.00771.7028
H42.02321.00771.7028

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 122.343 C1 N2 H4 122.343
H3 N2 H4 115.314
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.145      
2 N -0.114      
3 H 0.130      
4 H 0.130      


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 3.613 3.613
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.728 0.000 0.000
y 0.000 -10.912 0.000
z 0.000 0.000 -13.943
Traceless
 xyz
x -0.301 0.000 0.000
y 0.000 2.423 0.000
z 0.000 0.000 -2.123
Polar
3z2-r2-4.246
x2-y2-1.816
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.596 0.000 0.000
y 0.000 2.237 0.000
z 0.000 0.000 3.090


<r2> (average value of r2) Å2
<r2> 16.945
(<r2>)1/2 4.116