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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: CCSD(T)/TZVP

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(T)/TZVP
 hartrees
Energy at 0K-380.633784
Energy at 298.15K-380.636885
HF Energy-380.322144
Nuclear repulsion energy48.080537
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(T)/TZVP
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' 3251 3129        
2 A' 3154 3035        
3 A' 2375 2286        
4 A' 1478 1423        
5 A' 1044 1005        
6 A' 962 926        
7 A' 754 726        
8 A" 892 859        
9 A" 829 798        

Unscaled Zero Point Vibrational Energy (zpe) 7369.7 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 7093.3 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(T)/TZVP
ABC
4.62142 0.53537 0.47979

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 1.087 0.000
P2 0.057 -0.605 0.000
H3 -0.834 1.705 0.000
H4 1.004 1.617 0.000
H5 -1.360 -0.775 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.69121.08421.08542.3395
P21.69122.47562.41501.4273
H31.08422.47561.83942.5356
H41.08542.41501.83943.3630
H52.33951.42732.53563.3630

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 96.851 P2 C1 H3 124.804
P2 C1 H4 119.247 H3 C1 H4 115.949
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability