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All results from a given calculation for PF3CH2 (phosphorane, trifluoromethylene-)

using model chemistry: MP4/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 MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-679.456688
Energy at 298.15K-679.460503
HF Energy-678.298259
Nuclear repulsion energy273.912502
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 MP4/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' 3184 3098        
2 A' 1372 1335        
3 A' 1139 1108        
4 A' 882 858        
5 A' 801 780        
6 A' 498 485        
7 A' 465 452        
8 A' 353 344        
9 A' 258 251        
10 A" 3294 3206        
11 A" 982 955        
12 A" 805 784        
13 A" 446 434        
14 A" 357 348        
15 A" 197 192        

Unscaled Zero Point Vibrational Energy (zpe) 7516.5 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 7315.1 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 MP4/aug-cc-pVTZ
ABC
0.15741 0.14266 0.12896

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 -0.023 0.118 0.000
C2 -0.493 1.670 0.000
F3 1.462 -0.406 0.000
F4 -0.493 -0.697 1.236
F5 -0.493 -0.697 -1.236
H6 -0.491 2.204 -0.939
H7 -0.491 2.204 0.939

Atom - Atom Distances (Å)
  P1 C2 F3 F4 F5 H6 H7
P11.62131.57511.55331.55332.33462.3346
C21.62132.85182.66972.66971.08001.0800
F31.57512.85182.33162.33163.39223.3922
F41.55332.66972.33162.47193.62532.9159
F51.55332.66972.33162.47192.91593.6253
H62.33461.08003.39223.62532.91591.8771
H72.33461.08003.39222.91593.62531.8771

picture of phosphorane, trifluoromethylene- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C2 H6 118.212 P1 C2 H7 118.212
C2 P1 F3 126.299 C2 P1 F4 114.470
C2 P1 F5 114.470 F3 P1 F4 96.370
F3 P1 F5 96.370 F4 P1 F5 105.441
H6 C2 H7 120.699
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability