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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-380.714146
Energy at 298.15K-380.717278
HF Energy-380.337873
Nuclear repulsion energy48.676516
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/cc-pVTZ
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' 3276 3111 0.17      
2 A' 3193 3031 2.05      
3 A' 2439 2316 80.38      
4 A' 1467 1393 2.45      
5 A' 1047 994 23.57      
6 A' 1010 959 4.03      
7 A' 751 713 0.78      
8 A" 929 882 32.79      
9 A" 872 828 35.17      

Unscaled Zero Point Vibrational Energy (zpe) 7492.0 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7112.9 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/cc-pVTZ
ABC
4.68488 0.55065 0.49274

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

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 -0.826 1.686 0.000
H4 1.000 1.590 0.000
H5 -1.349 -0.758 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.66421.07701.07822.3050
P21.66422.44632.38071.4145
H31.07702.44631.82872.4999
H41.07822.38071.82873.3216
H52.30501.41452.49993.3216

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 96.620 P2 C1 H3 124.981
P2 C1 H4 118.920 H3 C1 H4 116.099
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability