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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: CCD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31G
 hartrees
Energy at 0K-380.412776
Energy at 298.15K-380.415895
HF Energy-380.228039
Nuclear repulsion energy47.160289
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 CCD/6-31G
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' 3254 3122 4.77      
2 A' 3155 3027 5.78      
3 A' 2171 2083 164.59      
4 A' 1521 1460 0.87      
5 A' 1063 1020 48.11      
6 A' 950 911 10.79      
7 A' 787 756 5.08      
8 A" 932 894 87.76      
9 A" 837 803 16.14      

Unscaled Zero Point Vibrational Energy (zpe) 7334.7 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 7037.6 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 CCD/6-31G
ABC
4.46567 0.51396 0.46091

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.059 1.111 0.000
P2 0.059 -0.616 0.000
H3 -0.842 1.727 0.000
H4 1.008 1.649 0.000
H5 -1.396 -0.801 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.72761.09111.09132.4024
P21.72762.51042.45631.4664
H31.09112.51041.85192.5875
H41.09132.45631.85193.4324
H52.40241.46642.58753.4324

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.220 P2 C1 H3 124.353
P2 C1 H4 119.527 H3 C1 H4 116.121
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability