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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-380.577966
Energy at 298.15K-380.581112
HF Energy-380.295186
Nuclear repulsion energy48.456547
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/6-31+G**
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' 3316 3125 2.22      
2 A' 3220 3034 5.61      
3 A' 2450 2308 123.71      
4 A' 1525 1437 1.10      
5 A' 1081 1019 42.35      
6 A' 1019 960 4.86      
7 A' 784 739 1.05      
8 A" 934 880 52.72      
9 A" 867 817 34.32      

Unscaled Zero Point Vibrational Energy (zpe) 7597.4 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 7159.1 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/6-31+G**
ABC
4.68320 0.54451 0.48779

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.076 0.000
P2 0.056 -0.599 0.000
H3 -0.833 1.693 0.000
H4 0.997 1.613 0.000
H5 -1.348 -0.772 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.67541.08211.08322.3212
P21.67542.45862.40371.4153
H31.08212.45861.83172.5181
H41.08322.40371.83173.3448
H52.32121.41532.51813.3448

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 96.998 P2 C1 H3 124.757
P2 C1 H4 119.691 H3 C1 H4 115.552
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability