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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-10.857294
Energy at 298.15K-10.855135
HF Energy-10.770584
Nuclear repulsion energy5.396654
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/CEP-121G
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 2347 2290 22.55      
2 A1 1128 1101 12.00      
3 B2 2514 2454 5.18      

Unscaled Zero Point Vibrational Energy (zpe) 2994.4 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 2922.6 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 MP2/CEP-121G
ABC
14.15024 5.94655 4.18699

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.176
H2 0.000 0.839 -0.441
H3 0.000 -0.839 -0.441

Atom - Atom Distances (Å)
  N1 H2 H3
N11.04141.0414
H21.04141.6778
H31.04141.6778

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 107.322
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability