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

using model chemistry: LSDA/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-93.396908
Energy at 298.15K-93.398206
HF Energy-93.396908
Nuclear repulsion energy27.839885
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 LSDA/6-31G(2df,p)
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 3168 3117 18.73      
2 A1 1554 1529 17.50      
3 A1 1458 1435 0.43      
4 B1 746 734 135.77      
5 B2 3153 3102 6.63      
6 B2 958 943 1.52      

Unscaled Zero Point Vibrational Energy (zpe) 5518.3 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 5430.0 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 LSDA/6-31G(2df,p)
ABC
11.28197 1.27383 1.14460

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.848
N2 0.000 0.000 0.436
H3 0.000 0.861 1.016
H4 0.000 -0.861 1.016

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.28452.05352.0535
N21.28451.03801.0380
H32.05351.03801.7220
H42.05351.03801.7220

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 123.958 C1 N2 H4 123.958
H3 N2 H4 112.083
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.259      
2 N -0.305      
3 H 0.282      
4 H 0.282      


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 3.728 3.728
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.685 0.000 0.000
y 0.000 -10.909 0.000
z 0.000 0.000 -13.482
Traceless
 xyz
x -0.489 0.000 0.000
y 0.000 2.174 0.000
z 0.000 0.000 -1.685
Polar
3z2-r2-3.370
x2-y2-1.776
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.727 0.000 0.000
y 0.000 2.606 0.000
z 0.000 0.000 3.760


<r2> (average value of r2) Å2
<r2> 16.916
(<r2>)1/2 4.113