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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: B2PLYP=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 B2PLYP=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-381.124129
Energy at 298.15K-381.127257
HF Energy-380.981934
Nuclear repulsion energy48.688233
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 B2PLYP=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' 3245 3245 0.69      
2 A' 3157 3157 4.48      
3 A' 2378 2378 92.11      
4 A' 1464 1464 1.88      
5 A' 1046 1046 24.35      
6 A' 1003 1003 1.12      
7 A' 752 752 0.50      
8 A" 923 923 39.45      
9 A" 868 868 27.51      

Unscaled Zero Point Vibrational Energy (zpe) 7417.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7417.3 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 B2PLYP=FULL/cc-pV(T+d)Z
ABC
4.68008 0.55162 0.49346

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.069 0.000
P2 0.056 -0.595 0.000
H3 -0.828 1.688 0.000
H4 1.001 1.595 0.000
H5 -1.351 -0.781 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.66391.07921.08112.3249
P21.66392.44802.38501.4192
H31.07922.44801.83102.5244
H41.08112.38501.83103.3434
H52.32491.41922.52443.3434

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.569 P2 C1 H3 124.987
P2 C1 H4 119.120 H3 C1 H4 115.894
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability