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

using model chemistry: B1B95/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at B1B95/STO-3G
 hartrees
Energy at 0K-92.660324
Energy at 298.15K-92.661564
HF Energy-92.660324
Nuclear repulsion energy26.860518
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 B1B95/STO-3G
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 3496 3087 0.81      
2 A1 1764 1557 25.58      
3 A1 1423 1256 36.70      
4 B1 726 641 181.11      
5 B2 3646 3220 0.42      
6 B2 1016 897 0.98      

Unscaled Zero Point Vibrational Energy (zpe) 6035.4 cm-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 5329.2 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 B1B95/STO-3G
ABC
11.14921 1.16586 1.05549

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.886
N2 0.000 0.000 0.458
H3 0.000 0.866 1.056
H4 0.000 -0.866 1.056

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.34452.12682.1268
N21.34451.05251.0525
H32.12681.05251.7322
H42.12681.05251.7322

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 124.621 C1 N2 H4 124.621
H3 N2 H4 110.758
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.032      
2 N -0.376      
3 H 0.204      
4 H 0.204      


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 2.994 2.994
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.120 0.000 0.000
y 0.000 -9.633 0.000
z 0.000 0.000 -11.923
Traceless
 xyz
x -0.342 0.000 0.000
y 0.000 1.888 0.000
z 0.000 0.000 -1.546
Polar
3z2-r2-3.092
x2-y2-1.487
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.631 0.000 0.000
y 0.000 1.257 0.000
z 0.000 0.000 1.949


<r2> (average value of r2) Å2
<r2> 16.717
(<r2>)1/2 4.089