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

using model chemistry: HSEh1PBE/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at HSEh1PBE/daug-cc-pVTZ
 hartrees
Energy at 0K-55.841781
Energy at 298.15K-55.842873
HF Energy-55.841781
Nuclear repulsion energy7.554843
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/daug-cc-pVTZ
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 3396 3396 10.47 128.45 0.10 0.18
2 A1 1531 1531 29.30 0.72 0.13 0.23
3 B2 3490 3490 0.03 45.65 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4208.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4208.6 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/daug-cc-pVTZ
ABC
23.59220 12.95158 8.36137

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.142
H2 0.000 0.804 -0.495
H3 0.000 -0.804 -0.495

Atom - Atom Distances (Å)
  N1 H2 H3
N11.02531.0253
H21.02531.6072
H31.02531.6072

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 103.209
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.492      
2 H 0.246      
3 H 0.246      


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 -1.779 1.779
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -7.251 0.000 0.000
y 0.000 -5.578 0.000
z 0.000 0.000 -7.737
Traceless
 xyz
x -0.594 0.000 0.000
y 0.000 1.916 0.000
z 0.000 0.000 -1.323
Polar
3z2-r2-2.645
x2-y2-1.673
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.602 0.000 0.000
y 0.000 1.904 0.000
z 0.000 0.000 1.985


<r2> (average value of r2) Å2
<r2> 6.204
(<r2>)1/2 2.491