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: MP2=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-54.873151
Energy at 298.15K 
HF Energy-54.838429
Nuclear repulsion energy7.190489
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 MP2=FULL/STO-3G
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/STO-3G
ABC
19.05003 12.62847 7.59419

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.157
H2 0.000 0.818 -0.550
H3 0.000 -0.818 -0.550

Atom - Atom Distances (Å)
  N1 H2 H3
N11.08091.0809
H21.08091.6353
H31.08091.6353

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 98.310
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability