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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: CCD/aug-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 CCD/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-380.686901
Energy at 298.15K-380.690131
HF Energy-380.341619
Nuclear repulsion energy48.665005
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 CCD/aug-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' 3258 3258 0.31      
2 A' 3164 3164 2.78      
3 A' 2392 2392 84.35      
4 A' 1480 1480 2.90      
5 A' 1049 1049 24.63      
6 A' 1023 1023 2.43      
7 A' 752 752 1.33      
8 A" 924 924 41.65      
9 A" 866 866 25.70      

Unscaled Zero Point Vibrational Energy (zpe) 7454.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7454.4 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 CCD/aug-cc-pV(T+d)Z
ABC
4.67461 0.55126 0.49311

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.070 0.000
P2 0.056 -0.594 0.000
H3 -0.832 1.686 0.000
H4 1.000 1.601 0.000
H5 -1.350 -0.789 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.66391.08121.08312.3307
P21.66392.44712.38961.4199
H31.08122.44711.83402.5284
H41.08312.38961.83403.3519
H52.33071.41992.52843.3519

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.874 P2 C1 H3 124.749
P2 C1 H4 119.390 H3 C1 H4 115.861
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability