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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-1186.303306
Energy at 298.15K-1186.307426
HF Energy-1185.495532
Nuclear repulsion energy405.293405
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 MP3/6-31G*
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' 721 676 0.00      
2 A1' 614 577 0.00      
3 A2' 751 705 0.00      
4 A2" 424 398 17.32      
5 E' 1213 1138 451.58      
5 E' 1213 1138 451.58      
6 E' 736 691 32.26      
6 E' 736 691 32.26      
7 E' 393 369 35.50      
7 E' 393 369 35.50      
8 E" 138 129 0.00      
8 E" 138 129 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3734.8 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3505.5 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 MP3/6-31G*
ABC
0.09082 0.09082 0.04541

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 1.546 0.000
N2 1.339 -0.773 0.000
N3 -1.339 -0.773 0.000
P4 1.479 0.854 0.000
P5 0.000 -1.707 0.000
P6 -1.479 0.854 0.000

Atom - Atom Distances (Å)
  N1 N2 N3 P4 P5 P6
N12.67752.67751.63263.25311.6326
N22.67752.67751.63261.63263.2531
N32.67752.67753.25311.63261.6326
P41.63261.63263.25312.95712.9571
P53.25311.63261.63262.95712.9571
P61.63263.25311.63262.95712.9571

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 110.173 N1 P6 N3 110.173
N2 P5 N3 110.173 P4 N1 P6 129.827
P4 N2 P5 129.827 P5 N3 P6 129.827
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability