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

using model chemistry: MP4/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-55.792595
Energy at 298.15K-55.790438
Nuclear repulsion energy7.553414
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/cc-pVTZ
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 2448 2373        
2 A1 1145 1110        
3 B2 2559 2480        

Unscaled Zero Point Vibrational Energy (zpe) 3075.9 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2981.1 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/cc-pVTZ
ABC
12.99516 6.56303 4.36071

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.143
H2 0.000 0.799 -0.501
H3 0.000 -0.799 -0.501

Atom - Atom Distances (Å)
  N1 H2 H3
N11.02581.0258
H21.02581.5971
H31.02581.5971

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 102.233
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability