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All results from a given calculation for ND3 (Ammonia-d3)

using model chemistry: CCD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCD/6-31G*
 hartrees
Energy at 0K-56.368837
Energy at 298.15K-56.366592
HF Energy-56.183633
Nuclear repulsion energy11.876137
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 CCD/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 2481 2348 0.00      
2 A1 897 849 101.01      
3 E 2657 2515 0.17      
3 E 2657 2515 0.17      
4 E 1272 1204 11.61      
4 E 1272 1204 11.61      

Unscaled Zero Point Vibrational Energy (zpe) 5618.3 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 5317.7 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 CCD/6-31G*
ABC
5.06961 5.06961 3.15512

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.118
H2 0.000 0.940 -0.275
H3 0.814 -0.470 -0.275
H4 -0.814 -0.470 -0.275
X5 0.000 0.000 1.118

Atom - Atom Distances (Å)
  N1 H2 H3 H4 X5
N11.01941.01941.01941.0000
H21.01941.62871.62871.6811
H31.01941.62871.62871.6811
H41.01941.62871.62871.6811
X51.00001.68111.68111.6811

picture of Ammonia-d3 state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 106.047 H2 N1 H4 106.047
H2 N1 X5 112.710 H3 N1 H4 106.047
H3 N1 X5 112.710 H4 N1 X5 112.710
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability