Vibrational Frequencies calculated at B1B95/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3517 |
3365 |
104.86 |
22.12 |
0.20 |
0.33 |
2 |
Σ |
2357 |
2255 |
140.53 |
53.35 |
0.12 |
0.21 |
3 |
Σ |
1105 |
1057 |
90.26 |
8.48 |
0.22 |
0.35 |
4 |
Π |
622 |
595 |
57.37 |
2.24 |
0.75 |
0.86 |
4 |
Π |
622 |
595 |
57.37 |
2.24 |
0.75 |
0.86 |
5 |
Π |
411 |
393 |
2.14 |
14.67 |
0.75 |
0.86 |
5 |
Π |
411 |
393 |
2.14 |
14.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4521.7 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 4326.8 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 B1B95/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.167 |
|
|
|
2 |
C |
-0.230 |
|
|
|
3 |
F |
-0.128 |
|
|
|
4 |
H |
0.191 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.703 |
0.703 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.908 |
0.000 |
0.000 |
y |
0.000 |
-16.908 |
0.000 |
z |
0.000 |
0.000 |
-13.019 |
|
Traceless |
| x | y | z |
x |
-1.944 |
0.000 |
0.000 |
y |
0.000 |
-1.944 |
0.000 |
z |
0.000 |
0.000 |
3.889 |
|
Polar |
3z2-r2 | 7.777 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.755 |
0.000 |
0.000 |
y |
0.000 |
1.755 |
0.000 |
z |
0.000 |
0.000 |
4.686 |
<r2> (average value of r
2) Å
2
<r2> |
37.670 |
(<r2>)1/2 |
6.138 |