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

using model chemistry: LSDA/6-31G**

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**
 hartrees
Energy at 0K-93.392848
Energy at 298.15K-93.394143
HF Energy-93.392848
Nuclear repulsion energy27.753982
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**
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 3152 3093 26.42      
2 A1 1566 1536 15.55      
3 A1 1453 1426 0.44      
4 B1 739 725 173.26      
5 B2 3137 3079 14.97      
6 B2 965 947 3.88      

Unscaled Zero Point Vibrational Energy (zpe) 5506.0 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 5403.1 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 LSDA/6-31G**
ABC
11.19656 1.26616 1.13752

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.851
N2 0.000 0.000 0.438
H3 0.000 0.864 1.018
H4 0.000 -0.864 1.018

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.28872.05902.0590
N21.28871.04091.0409
H32.05901.04091.7285
H42.05901.04091.7285

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 123.870 C1 N2 H4 123.870
H3 N2 H4 112.260
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.094      
2 N -0.485      
3 H 0.290      
4 H 0.290      


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 3.686 3.686
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.688 0.000 0.000
y 0.000 -10.839 0.000
z 0.000 0.000 -13.371
Traceless
 xyz
x -0.583 0.000 0.000
y 0.000 2.190 0.000
z 0.000 0.000 -1.608
Polar
3z2-r2-3.216
x2-y2-1.849
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.460 0.000 0.000
y 0.000 2.490 0.000
z 0.000 0.000 3.719


<r2> (average value of r2) Å2
<r2> 16.934
(<r2>)1/2 4.115