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

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-11.519950
Energy at 298.15K-11.517589
HF Energy-11.403260
Nuclear repulsion energy8.748943
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/CEP-121G
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 2463 2404 0.02      
2 A1 594 580 240.46      
3 E 2717 2652 2.51      
3 E 2717 2652 2.51      
4 E 1261 1231 25.19      
4 E 1261 1231 25.19      

Unscaled Zero Point Vibrational Energy (zpe) 5506.5 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 5374.3 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/CEP-121G
ABC
5.26106 5.26106 2.90592

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.101
H2 0.000 0.980 -0.168
H3 0.849 -0.490 -0.168
H4 -0.849 -0.490 -0.168
X5 0.000 0.000 1.101

Atom - Atom Distances (Å)
  N1 H2 H3 H4 X5
N11.01591.01591.01591.0000
H21.01591.69711.69711.6026
H31.01591.69711.69711.6026
H41.01591.69711.69711.6026
X51.00001.60261.60261.6026

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 113.293 H2 N1 H4 113.293
H2 N1 X5 105.309 H3 N1 H4 113.293
H3 N1 X5 105.309 H4 N1 X5 105.309
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability