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

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G*
 hartrees
Energy at 0K-55.730935
Energy at 298.15K-55.728782
HF Energy-55.571345
Nuclear repulsion energy7.579484
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/6-311G*
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 2496 2364 5.82      
2 A1 1195 1132 19.07      
3 B2 2626 2487 1.58      

Unscaled Zero Point Vibrational Energy (zpe) 3158.7 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 2991.6 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=FULL/6-311G*
ABC
13.73212 6.42538 4.37724

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.139
H2 0.000 0.807 -0.487
H3 0.000 -0.807 -0.487

Atom - Atom Distances (Å)
  N1 H2 H3
N11.02161.0216
H21.02161.6141
H31.02161.6141

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 104.362
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability