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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-1186.673971
Energy at 298.15K-1186.677708
HF Energy-1185.670530
Nuclear repulsion energy404.033456
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/cc-pVTZ
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' 670 636 0.00      
2 A1' 568 540 0.00      
3 A2' 802 762 0.00      
4 A2" 395 375 8.07      
5 E' 1159 1101 324.60      
5 E' 1159 1101 324.60      
6 E' 706 671 22.71      
6 E' 706 671 22.71      
7 E' 369 351 23.31      
7 E' 369 351 23.31      
8 E" 59 56 0.00      
8 E" 59 56 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3510.9 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 3333.6 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/cc-pVTZ
ABC
0.09044 0.09044 0.04522

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 1.568 0.000
N2 1.357 -0.784 0.000
N3 -1.357 -0.784 0.000
P4 1.475 0.852 0.000
P5 0.000 -1.703 0.000
P6 -1.475 0.852 0.000

Atom - Atom Distances (Å)
  N1 N2 N3 P4 P5 P6
N12.71502.71501.63963.27071.6396
N22.71502.71501.63961.63963.2707
N32.71502.71503.27071.63961.6396
P41.63961.63963.27072.95002.9500
P53.27071.63961.63962.95002.9500
P61.63963.27071.63962.95002.9500

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 111.779 N1 P6 N3 111.779
N2 P5 N3 111.779 P4 N1 P6 128.221
P4 N2 P5 128.221 P5 N3 P6 128.221
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability