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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-55.704098
Energy at 298.15K-55.701945
HF Energy-55.557192
Nuclear repulsion energy7.518188
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 CID/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 2453 2266 5.29      
2 A1 1202 1110 13.72      
3 B2 2574 2378 4.54      

Unscaled Zero Point Vibrational Energy (zpe) 3114.4 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 2876.7 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 CID/6-31G*
ABC
13.15791 6.41854 4.31409

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/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 0.807 -0.498
H3 0.000 -0.807 -0.498

Atom - Atom Distances (Å)
  N1 H2 H3
N11.03031.0303
H21.03031.6149
H31.03031.6149

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 103.203
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability