return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: mPW1PW91/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 mPW1PW91/cc-pVDZ
 hartrees
Energy at 0K-55.862675
Energy at 298.15K-55.860517
HF Energy-55.862675
Nuclear repulsion energy7.483439
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 mPW1PW91/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 2426 2325 4.71      
2 A1 1141 1093 9.51      
3 B2 2533 2427 3.20      

Unscaled Zero Point Vibrational Energy (zpe) 3049.6 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 2922.5 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 mPW1PW91/cc-pVDZ
ABC
12.43528 6.54409 4.28769

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/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
N11.03581.0358
H21.03581.5994
H31.03581.5994

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 101.079
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.200      
2 H 0.100      
3 H 0.100      


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 -1.847 1.847
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -6.754 0.000 0.000
y 0.000 -5.510 0.000
z 0.000 0.000 -7.144
Traceless
 xyz
x -0.427 0.000 0.000
y 0.000 1.439 0.000
z 0.000 0.000 -1.012
Polar
3z2-r2-2.024
x2-y2-1.244
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.750 0.000 0.000
y 0.000 1.446 0.000
z 0.000 0.000 1.157


<r2> (average value of r2) Å2
<r2> 5.994
(<r2>)1/2 2.448