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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: CCSD=FULL/cc-pV(T+d)Z

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/cc-pV(T+d)Z
 hartrees
Energy at 0K-380.806665
Energy at 298.15K-380.809807
HF Energy-380.340928
Nuclear repulsion energy48.792186
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/cc-pV(T+d)Z
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' 3261 3261 0.57      
2 A' 3189 3189 4.08      
3 A' 2390 2390 90.86      
4 A' 1487 1487 2.02      
5 A' 1058 1058 24.94      
6 A' 1020 1020 0.99      
7 A' 758 758 0.86      
8 A" 938 938 45.19      
9 A" 873 873 20.59      

Unscaled Zero Point Vibrational Energy (zpe) 7487.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7487.2 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/cc-pV(T+d)Z
ABC
4.69948 0.55393 0.49552

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.067 0.000
P2 0.056 -0.593 0.000
H3 -0.828 1.681 0.000
H4 0.997 1.594 0.000
H5 -1.348 -0.779 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.66081.07611.07812.3195
P21.66082.44012.38081.4162
H31.07612.44011.82702.5143
H41.07812.38081.82703.3358
H52.31951.41622.51433.3358

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.532 P2 C1 H3 124.765
P2 C1 H4 119.214 H3 C1 H4 116.021
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability