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

using model chemistry: B2PLYP/daug-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/daug-cc-pVDZ
 hartrees
Energy at 0K-55.834324
Energy at 298.15K-55.835416
HF Energy-55.783645
Nuclear repulsion energy7.514142
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/daug-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 3376 3376 12.12 138.79 0.09 0.17
2 A1 1532 1532 27.38 0.68 0.13 0.23
3 B2 3478 3478 0.26 48.29 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4192.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4192.6 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 B2PLYP/daug-cc-pVDZ
ABC
23.21291 12.85311 8.27255

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.143
H2 0.000 0.807 -0.499
H3 0.000 -0.807 -0.499

Atom - Atom Distances (Å)
  N1 H2 H3
N11.03091.0309
H21.03091.6133
H31.03091.6133

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 102.970
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.181      
2 H 0.091      
3 H 0.091      


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 -1.777 1.777
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -7.330 0.000 0.000
y 0.000 -5.679 0.000
z 0.000 0.000 -7.854
Traceless
 xyz
x -0.564 0.000 0.000
y 0.000 1.913 0.000
z 0.000 0.000 -1.349
Polar
3z2-r2-2.699
x2-y2-1.651
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.617 0.000 0.000
y 0.000 1.929 0.000
z 0.000 0.000 2.013


<r2> (average value of r2) Å2
<r2> 6.286
(<r2>)1/2 2.507