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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: MP3=FULL/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-380.804359
Energy at 298.15K-380.807506
HF Energy-380.340987
Nuclear repulsion energy48.865279
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=FULL/cc-pV(T+d)Z
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' 3288 3288 0.34      
2 A' 3214 3214 3.01      
3 A' 2413 2413 88.39      
4 A' 1489 1489 2.74      
5 A' 1061 1061 25.62      
6 A' 1031 1031 2.31      
7 A' 758 758 0.85      
8 A" 942 942 45.01      
9 A" 880 880 24.31      

Unscaled Zero Point Vibrational Energy (zpe) 7538.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7538.1 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 MP3=FULL/cc-pV(T+d)Z
ABC
4.71096 0.55564 0.49702

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.066 0.000
P2 0.056 -0.593 0.000
H3 -0.827 1.678 0.000
H4 0.996 1.591 0.000
H5 -1.346 -0.776 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.65841.07441.07652.3150
P21.65842.43612.37691.4140
H31.07442.43611.82502.5084
H41.07652.37691.82503.3297
H52.31501.41402.50843.3297

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.465 P2 C1 H3 124.724
P2 C1 H4 119.175 H3 C1 H4 116.101
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability