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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: MP2/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-46.012233
Energy at 298.15K-46.015367
HF Energy-45.859817
Nuclear repulsion energy20.875355
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/LANL2DZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3258 3138 7.59      
2 A' 3141 3025 10.19      
3 A' 2274 2190 115.92      
4 A' 1498 1442 2.30      
5 A' 1081 1042 37.33      
6 A' 934 900 5.99      
7 A' 800 771 0.80      
8 A" 962 926 101.07      
9 A" 868 836 25.89      

Unscaled Zero Point Vibrational Energy (zpe) 7407.8 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 7134.5 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 MP2/LANL2DZ
ABC
4.49389 0.51167 0.45936

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.058 1.114 0.000
P2 0.058 -0.617 0.000
H3 -0.845 1.735 0.000
H4 1.015 1.648 0.000
H5 -1.382 -0.810 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.73121.09571.09602.4031
P21.73122.51932.45921.4529
H31.09572.51931.86192.6007
H41.09602.45921.86193.4333
H52.40311.45292.60073.4333

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.619 P2 C1 H3 124.511
P2 C1 H4 119.171 H3 C1 H4 116.318
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability