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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-378.527694
Energy at 298.15K-378.530800
HF Energy-378.339041
Nuclear repulsion energy47.158449
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 QCISD/3-21G
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' 3234 3134 2.31      
2 A' 3140 3043 4.71      
3 A' 2110 2045 123.38      
4 A' 1519 1472 0.37      
5 A' 1052 1020 40.31      
6 A' 915 887 0.37      
7 A' 776 752 3.58      
8 A" 924 895 75.94      
9 A" 833 808 18.16      

Unscaled Zero Point Vibrational Energy (zpe) 7251.4 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 7028.1 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 QCISD/3-21G
ABC
4.48485 0.51302 0.46036

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.058 1.113 0.000
P2 0.058 -0.617 0.000
H3 -0.839 1.728 0.000
H4 1.007 1.646 0.000
H5 -1.393 -0.793 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.73001.08831.08862.3954
P21.73002.51152.45451.4619
H31.08832.51151.84812.5814
H41.08862.45451.84813.4222
H52.39541.46192.58143.4222

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 96.902 P2 C1 H3 124.449
P2 C1 H4 119.354 H3 C1 H4 116.197
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability