Vibrational Frequencies calculated at HF/Def2TZVPP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3318 |
3007 |
10.28 |
|
|
|
2 |
A' |
1502 |
1361 |
76.21 |
|
|
|
3 |
A' |
1212 |
1098 |
335.82 |
|
|
|
4 |
A' |
998 |
905 |
214.21 |
|
|
|
5 |
A' |
913 |
827 |
54.60 |
|
|
|
6 |
A' |
590 |
534 |
108.23 |
|
|
|
7 |
A' |
528 |
478 |
75.57 |
|
|
|
8 |
A' |
441 |
400 |
37.64 |
|
|
|
9 |
A' |
302 |
274 |
0.68 |
|
|
|
10 |
A" |
3420 |
3100 |
2.67 |
|
|
|
11 |
A" |
1091 |
989 |
252.41 |
|
|
|
12 |
A" |
867 |
786 |
2.29 |
|
|
|
13 |
A" |
484 |
439 |
4.18 |
|
|
|
14 |
A" |
399 |
362 |
16.66 |
|
|
|
15 |
A" |
189 |
171 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8126.3 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 7365.7 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
1.205 |
|
|
|
2 |
C |
-0.461 |
|
|
|
3 |
F |
-0.304 |
|
|
|
4 |
F |
-0.294 |
|
|
|
5 |
F |
-0.294 |
|
|
|
6 |
H |
0.074 |
|
|
|
7 |
H |
0.074 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.183 |
-0.020 |
0.000 |
0.184 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.817 |
0.385 |
0.000 |
y |
0.385 |
-34.081 |
0.000 |
z |
0.000 |
0.000 |
-32.809 |
|
Traceless |
| x | y | z |
x |
-3.372 |
0.385 |
0.000 |
y |
0.385 |
0.732 |
0.000 |
z |
0.000 |
0.000 |
2.640 |
|
Polar |
3z2-r2 | 5.280 |
x2-y2 | -2.736 |
xy | 0.385 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.297 |
-0.424 |
0.000 |
y |
-0.424 |
5.280 |
0.000 |
z |
0.000 |
0.000 |
4.016 |
<r2> (average value of r
2) Å
2
<r2> |
109.213 |
(<r2>)1/2 |
10.450 |