return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: MP2=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-380.568226
Energy at 298.15K-380.571369
HF Energy-380.295173
Nuclear repulsion energy48.481134
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 MP2=FULL/6-31+G**
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' 3330 3128 0.98      
2 A' 3225 3029 3.53      
3 A' 2503 2351 116.94      
4 A' 1511 1419 1.19      
5 A' 1076 1010 42.06      
6 A' 1009 947 5.68      
7 A' 778 731 0.72      
8 A" 938 881 45.61      
9 A" 873 820 48.26      

Unscaled Zero Point Vibrational Energy (zpe) 7621.1 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 7157.7 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 MP2=FULL/6-31+G**
ABC
4.68945 0.54480 0.48809

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.077 0.000
P2 0.056 -0.599 0.000
H3 -0.833 1.692 0.000
H4 1.000 1.605 0.000
H5 -1.344 -0.769 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.67601.08131.08232.3166
P21.67602.45782.39841.4106
H31.08132.45781.83552.5134
H41.08232.39841.83553.3368
H52.31661.41062.51343.3368

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 96.903 P2 C1 H3 124.688
P2 C1 H4 119.244 H3 C1 H4 116.068
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability