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All results from a given calculation for ND2 (Amidogen-d2)

using model chemistry: B1B95/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at B1B95/3-21G
 hartrees
Energy at 0K-55.525050
Energy at 298.15K-55.522895
HF Energy-55.525050
Nuclear repulsion energy7.363920
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 B1B95/3-21G
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 2236 2140 22.38      
2 A1 1179 1128 2.17      
3 B2 2361 2259 20.67      

Unscaled Zero Point Vibrational Energy (zpe) 2888.5 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 2763.5 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 B1B95/3-21G
ABC
12.40745 6.22114 4.14355

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.146
H2 0.000 0.820 -0.513
H3 0.000 -0.820 -0.513

Atom - Atom Distances (Å)
  N1 H2 H3
N11.05211.0521
H21.05211.6404
H31.05211.6404

picture of Amidogen-d2 state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 102.435
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.500      
2 H 0.250      
3 H 0.250      


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 -2.128 2.128
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.722 0.000 0.000
y 0.000 -5.455 0.000
z 0.000 0.000 -7.150
Traceless
 xyz
x -0.419 0.000 0.000
y 0.000 1.480 0.000
z 0.000 0.000 -1.061
Polar
3z2-r2-2.122
x2-y2-1.266
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.569 0.000 0.000
y 0.000 1.436 0.000
z 0.000 0.000 0.936


<r2> (average value of r2) Å2
<r2> 6.045
(<r2>)1/2 2.459