return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: MP2/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-380.662297
Energy at 298.15K-380.665411
HF Energy-380.338690
Nuclear repulsion energy48.476955
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/aug-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' 3262 3109 0.13      
2 A' 3161 3012 2.31      
3 A' 2428 2313 76.35      
4 A' 1451 1382 2.53      
5 A' 1036 987 22.84      
6 A' 998 951 5.06      
7 A' 743 708 1.26      
8 A" 906 864 18.50      
9 A" 851 811 46.53      

Unscaled Zero Point Vibrational Energy (zpe) 7417.3 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 7067.9 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/aug-cc-pVTZ
ABC
4.64954 0.54610 0.48870

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.073 0.000
P2 0.056 -0.597 0.000
H3 -0.831 1.693 0.000
H4 1.003 1.599 0.000
H5 -1.353 -0.769 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.67041.08241.08352.3191
P21.67042.45632.39191.4193
H31.08242.45631.83692.5168
H41.08352.39191.83693.3405
H52.31911.41932.51683.3405

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 96.947 P2 C1 H3 124.950
P2 C1 H4 119.041 H3 C1 H4 116.010
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability