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

using model chemistry: HSEh1PBE/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 HSEh1PBE/STO-3G
 hartrees
Energy at 0K-92.600159
Energy at 298.15K-92.601397
HF Energy-92.600159
Nuclear repulsion energy26.869041
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 HSEh1PBE/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 3516 3105 0.91      
2 A1 1772 1565 25.36      
3 A1 1433 1265 35.25      
4 B1 719 635 180.58      
5 B2 3666 3237 0.25      
6 B2 1024 905 0.72      

Unscaled Zero Point Vibrational Energy (zpe) 6064.5 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 5355.6 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 HSEh1PBE/STO-3G
ABC
11.13999 1.16690 1.05626

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/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 1.055
H4 0.000 -0.866 1.055

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.34412.12572.1257
N21.34411.05221.0522
H32.12571.05221.7329
H42.12571.05221.7329

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 124.568 C1 N2 H4 124.568
H3 N2 H4 110.863
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.036      
2 N -0.372      
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 3.019 3.019
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.118 0.000 0.000
y 0.000 -9.629 0.000
z 0.000 0.000 -11.969
Traceless
 xyz
x -0.319 0.000 0.000
y 0.000 1.915 0.000
z 0.000 0.000 -1.595
Polar
3z2-r2-3.190
x2-y2-1.489
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.639 0.000 0.000
y 0.000 1.275 0.000
z 0.000 0.000 1.932


<r2> (average value of r2) Å2
<r2> 16.718
(<r2>)1/2 4.089