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

using model chemistry: HSEh1PBE/3-21G*

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/3-21G*
 hartrees
Energy at 0K-93.306132
Energy at 298.15K-93.307487
HF Energy-93.306132
Nuclear repulsion energy27.510073
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/3-21G*
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 3293 3161 0.88      
2 A1 1683 1615 29.86      
3 A1 1390 1335 15.20      
4 B1 866 831 266.89      
5 B2 3340 3206 0.41      
6 B2 1063 1020 1.68      

Unscaled Zero Point Vibrational Energy (zpe) 5817.4 cm-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 5584.2 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 HSEh1PBE/3-21G*
ABC
11.29811 1.23046 1.10961

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.863
N2 0.000 0.000 0.450
H3 0.000 0.860 1.015
H4 0.000 -0.860 1.015

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.31272.06552.0655
N21.31271.02931.0293
H32.06551.02931.7208
H42.06551.02931.7208

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 123.296 C1 N2 H4 123.296
H3 N2 H4 113.408
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.080      
2 N -0.754      
3 H 0.337      
4 H 0.337      


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 3.694 3.694
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.633 0.000 0.000
y 0.000 -10.732 0.000
z 0.000 0.000 -13.476
Traceless
 xyz
x -0.529 0.000 0.000
y 0.000 2.323 0.000
z 0.000 0.000 -1.794
Polar
3z2-r2-3.588
x2-y2-1.901
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.201 0.000 0.000
y 0.000 2.071 0.000
z 0.000 0.000 3.104


<r2> (average value of r2) Å2
<r2> 17.095
(<r2>)1/2 4.135