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

using model chemistry: MP4/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at MP4/6-311G*
 hartrees
Energy at 0K-55.732340
Energy at 298.15K-55.730187
HF Energy-55.571041
Nuclear repulsion energy7.534907
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 MP4/6-311G*
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 2433 2333        
2 A1 1190 1141        
3 B2 2554 2449        

Unscaled Zero Point Vibrational Energy (zpe) 3088.0 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2961.4 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 MP4/6-311G*
ABC
13.41969 6.39080 4.32915

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.141
H2 0.000 0.809 -0.493
H3 0.000 -0.809 -0.493

Atom - Atom Distances (Å)
  N1 H2 H3
N11.02781.0278
H21.02781.6184
H31.02781.6184

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 103.872
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability