National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.D.1.a.

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

using model chemistry: LSDA/3-21G*

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at LSDA/3-21G*
 hartrees
Energy at 0K-674.297976
Energy at 298.15K 
HF Energy-674.297976
Nuclear repulsion energy274.587226
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 LSDA/3-21G*
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 3147 3091 24.48
2 A' 1384 1359 140.12
3 A' 1216 1194 141.78
4 A' 995 977 166.51
5 A' 854 839 38.34
6 A' 670 658 188.14
7 A' 459 450 43.19
8 A' 381 374 22.46
9 A' 265 261 0.05
10 A" 3240 3182 10.04
11 A" 1082 1062 168.78
12 A" 807 793 15.02
13 A" 436 428 0.84
14 A" 358 352 8.85
15 A" 154 151 0.41

Unscaled Zero Point Vibrational Energy (zpe) 7723.5 cm-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 7584.5 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 LSDA/3-21G*
ABC
0.15744 0.14388 0.12999

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 -0.028 0.119 0.000
C2 -0.482 1.653 0.000
F3 1.461 -0.378 0.000
F4 -0.482 -0.706 1.236
F5 -0.482 -0.706 -1.236
H6 -0.586 2.206 -0.934
H7 -0.586 2.206 0.934

Atom - Atom Distances (Å)

  P1 C2 F3 F4 F5 H6 H7
P11.59991.56901.55391.55392.35352.3535
C21.59992.81012.66352.66351.09021.0902
F31.56902.81012.32542.32543.42593.4259
F41.55392.66352.32542.47193.63302.9295
F51.55392.66352.32542.47192.92953.6330
H62.35351.09023.42593.63302.92951.8676
H72.35351.09023.42592.92953.63301.8676

picture of phosphorane, trifluoromethylene-
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 C2 H6 120.891 P1 C2 H7 120.891
C2 P1 F3 124.937 C2 P1 F4 115.238
C2 P1 F5 115.238 F3 P1 F4 96.254
F3 P1 F5 96.254 F4 P1 F5 105.387
H6 C2 H7 117.871
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at LSDA/3-21G* Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 P 1.023      
2 C -0.896      
3 F -0.208      
4 F -0.203      
5 F -0.203      
6 H 0.243      
7 H 0.243      

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

  x y z Total
  0.077 0.312 0.000 0.321
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -35.527 0.018 0.000
y 0.018 -32.560 0.000
z 0.000 0.000 -31.860
Traceless
 xyz
x -3.316 0.018 0.000
y 0.018 1.133 0.000
z 0.000 0.000 2.183
Polar
3z2-r24.366
x2-y2-2.966
xy0.018
xz0.000
yz0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.

  x y z
x 2.813 -0.669 0.000
y -0.669 4.747 0.000
z 0.000 0.000 3.389

<r2> (averge value of r2) Å2

<r2> 112.117
(<r2>)1/2 10.589