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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: CCSD=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-380.658317
Energy at 298.15K-380.661445
HF Energy-380.302302
Nuclear repulsion energy48.622193
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 CCSD=FULL/6-31G(2df,p)
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' 3295 3103 0.28      
2 A' 3200 3014 2.29      
3 A' 2420 2279 78.88      
4 A' 1479 1393 0.50      
5 A' 1056 994 27.42      
6 A' 1016 956 0.36      
7 A' 749 705 0.57      
8 A" 928 874 35.31      
9 A" 871 820 25.23      

Unscaled Zero Point Vibrational Energy (zpe) 7506.7 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 7068.3 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 CCSD=FULL/6-31G(2df,p)
ABC
4.68369 0.54974 0.49199

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

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 1.693 0.000
H4 1.000 1.601 0.000
H5 -1.352 -0.779 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.66421.08211.08342.3232
P21.66422.45312.39031.4197
H31.08212.45311.83032.5270
H41.08342.39031.83033.3458
H52.32321.41972.52703.3458

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.445 P2 C1 H3 125.213
P2 C1 H4 119.399 H3 C1 H4 115.388
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability