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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-380.543733
Energy at 298.15K-380.546875
HF Energy-380.286360
Nuclear repulsion energy48.422269
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 MP3/6-31G*
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' 3309 3105 1.93      
2 A' 3216 3019 3.49      
3 A' 2434 2284 125.56      
4 A' 1530 1436 1.02      
5 A' 1078 1012 38.87      
6 A' 1027 964 1.67      
7 A' 783 735 0.68      
8 A" 937 879 49.17      
9 A" 874 820 35.11      

Unscaled Zero Point Vibrational Energy (zpe) 7592.9 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 7126.7 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 MP3/6-31G*
ABC
4.63680 0.54534 0.48795

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 1.075 0.000
P2 0.057 -0.598 0.000
H3 -0.833 1.696 0.000
H4 1.002 1.610 0.000
H5 -1.358 -0.779 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.67341.08521.08622.3318
P21.67342.46122.40201.4261
H31.08522.46121.83722.5301
H41.08622.40201.83723.3577
H52.33181.42612.53013.3577

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.261 P2 C1 H3 124.933
P2 C1 H4 119.494 H3 C1 H4 115.573
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability