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

using model chemistry: MP2=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-55.693745
Energy at 298.15K-55.691592
HF Energy-55.557314
Nuclear repulsion energy7.534807
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/6-31G*
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 2474 2331 3.39      
2 A1 1199 1130 14.59      
3 B2 2608 2457 1.81      

Unscaled Zero Point Vibrational Energy (zpe) 3140.6 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2959.0 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=FULL/6-31G*
ABC
13.25505 6.43590 4.33236

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.142
H2 0.000 0.806 -0.496
H3 0.000 -0.806 -0.496

Atom - Atom Distances (Å)
  N1 H2 H3
N11.02801.0280
H21.02801.6128
H31.02801.6128

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 103.333
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability