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All results from a given calculation for NH2 (Amino radical)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at B2PLYP=FULLultrafine/cc-pVDZ
 hartrees
Energy at 0K-55.819773
Energy at 298.15K 
HF Energy-55.772171
Nuclear repulsion energy7.481022
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 B2PLYP=FULLultrafine/cc-pVDZ
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 3348 3208 13.34 115.02 0.18 0.31
2 A1 1563 1498 16.83 10.88 0.52 0.68
3 B2 3443 3299 11.38 63.99 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4176.9 cm-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 4002.3 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 B2PLYP=FULLultrafine/cc-pVDZ
ABC
22.10308 13.05494 8.20736

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.146
H2 0.000 0.800 -0.512
H3 0.000 -0.800 -0.512

Atom - Atom Distances (Å)
  N1 H2 H3
N11.03611.0361
H21.03611.6008
H31.03611.6008

picture of Amino radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 101.161
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.188      
2 H 0.094      
3 H 0.094      


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 -1.846 1.846
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.790 0.000 0.000
y 0.000 -5.567 0.000
z 0.000 0.000 -7.196
Traceless
 xyz
x -0.408 0.000 0.000
y 0.000 1.426 0.000
z 0.000 0.000 -1.018
Polar
3z2-r2-2.036
x2-y2-1.223
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.747 0.000 0.000
y 0.000 1.455 0.000
z 0.000 0.000 1.152


<r2> (average value of r2) Å2
<r2> 6.024
(<r2>)1/2 2.454