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All results from a given calculation for N3P3 (1,3,5,2,4,6-Triazatriphosphorine)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-1186.322150
Energy at 298.15K-1186.326170
HF Energy-1185.505006
Nuclear repulsion energy404.942699
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 MP3/6-31+G**
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' 714 664 0.00      
2 A1' 606 563 0.00      
3 A2' 754 701 0.00      
4 A2" 400 372 20.42      
5 E' 1209 1125 491.92      
5 E' 1209 1125 491.91      
6 E' 732 681 43.84      
6 E' 732 681 43.84      
7 E' 391 364 34.25      
7 E' 391 364 34.24      
8 E" 113 105 0.00      
8 E" 113 105 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3681.2 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 3425.4 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 MP3/6-31+G**
ABC
0.09063 0.09063 0.04531

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 1.544 0.000
N2 1.337 -0.772 0.000
N3 -1.337 -0.772 0.000
P4 1.481 0.855 0.000
P5 0.000 -1.710 0.000
P6 -1.481 0.855 0.000

Atom - Atom Distances (Å)
  N1 N2 N3 P4 P5 P6
N12.67472.67471.63373.25461.6337
N22.67472.67471.63371.63373.2546
N32.67472.67473.25461.63371.6337
P41.63371.63373.25462.96252.9625
P53.25461.63371.63372.96252.9625
P61.63373.25461.63372.96252.9625

picture of 1,3,5,2,4,6-Triazatriphosphorine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 P4 N2 109.891 N1 P6 N3 109.891
N2 P5 N3 109.891 P4 N1 P6 130.109
P4 N2 P5 130.109 P5 N3 P6 130.109
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability