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

using model chemistry: MP2/CEP-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 MP2/CEP-31G*
 hartrees
Energy at 0K-48.875454
Energy at 298.15K-48.878945
HF Energy-48.076249
Nuclear repulsion energy86.795196
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-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' 640 607 0.00      
2 A1' 546 519 0.00      
3 A2' 699 663 0.00      
4 A2" 412 391 13.19      
5 E' 1092 1037 266.07      
5 E' 1092 1037 266.07      
6 E' 663 630 21.95      
6 E' 663 630 21.95      
7 E' 358 340 20.46      
7 E' 358 340 20.46      
8 E" 40 38 0.00      
8 E" 40 38 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3302.1 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3135.1 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-31G*
ABC
0.08701 0.08701 0.04350

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 1.607 0.000
N2 1.392 -0.804 0.000
N3 -1.392 -0.804 0.000
P4 1.501 0.866 0.000
P5 0.000 -1.733 0.000
P6 -1.501 0.866 0.000

Atom - Atom Distances (Å)
  N1 N2 N3 P4 P5 P6
N12.78372.78371.67353.34001.6735
N22.78372.78371.67351.67353.3400
N32.78372.78373.34001.67351.6735
P41.67351.67353.34003.00123.0012
P53.34001.67351.67353.00123.0012
P61.67353.34001.67353.00123.0012

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 112.549 N1 P6 N3 112.549
N2 P5 N3 112.549 P4 N1 P6 127.451
P4 N2 P5 127.451 P5 N3 P6 127.451
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability