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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G**
 hartrees
Energy at 0K-55.731257
Energy at 298.15K-55.729101
HF Energy-55.564285
Nuclear repulsion energy7.526220
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 CCSD(T)/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 2451 2325        
2 A1 1168 1108        
3 B2 2570 2438        

Unscaled Zero Point Vibrational Energy (zpe) 3094.6 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 2935.2 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 CCSD(T)/6-31G**
ABC
12.90703 6.51424 4.32925

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.144
H2 0.000 0.802 -0.503
H3 0.000 -0.802 -0.503

Atom - Atom Distances (Å)
  N1 H2 H3
N11.02951.0295
H21.02951.6030
H31.02951.6030

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 102.251
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability