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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: MP4=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4=FULL/3-21G
 hartrees
Energy at 0K-378.536767
Energy at 298.15K-378.539871
HF Energy-378.338870
Nuclear repulsion energy47.108446
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 MP4=FULL/3-21G
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' 3235 3166        
2 A' 3137 3071        
3 A' 2126 2081        
4 A' 1517 1484        
5 A' 1051 1029        
6 A' 908 889        
7 A' 771 755        
8 A" 921 902        
9 A" 841 823        

Unscaled Zero Point Vibrational Energy (zpe) 7253.6 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 7099.9 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 MP4=FULL/3-21G
ABC
4.48433 0.51156 0.45918

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.058 1.115 0.000
P2 0.058 -0.618 0.000
H3 -0.838 1.734 0.000
H4 1.010 1.643 0.000
H5 -1.392 -0.794 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.73291.08871.08912.3972
P21.73292.51662.45351.4608
H31.08872.51661.85022.5880
H41.08912.45351.85023.4222
H52.39721.46082.58803.4222

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 96.919 P2 C1 H3 124.652
P2 C1 H4 119.018 H3 C1 H4 116.330
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability