Vibrational Frequencies calculated at B1B95/3-21G
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' |
3182 |
3045 |
5.22 |
|
|
|
2 |
A' |
1541 |
1474 |
4.74 |
|
|
|
3 |
A' |
1203 |
1151 |
59.70 |
|
|
|
4 |
A' |
382 |
366 |
80.46 |
|
|
|
5 |
A" |
3342 |
3197 |
21.31 |
|
|
|
6 |
A" |
1173 |
1123 |
5.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5411.6 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 5177.3 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 B1B95/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.133 |
|
|
|
2 |
F |
-0.268 |
|
|
|
3 |
H |
0.200 |
|
|
|
4 |
H |
0.200 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.331 |
1.402 |
0.000 |
1.441 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.061 |
-0.342 |
0.000 |
y |
-0.342 |
-11.012 |
0.000 |
z |
0.000 |
0.000 |
-10.266 |
|
Traceless |
| x | y | z |
x |
-1.422 |
-0.342 |
0.000 |
y |
-0.342 |
0.151 |
0.000 |
z |
0.000 |
0.000 |
1.270 |
|
Polar |
3z2-r2 | 2.541 |
x2-y2 | -1.049 |
xy | -0.342 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.690 |
-0.080 |
0.000 |
y |
-0.080 |
1.787 |
0.000 |
z |
0.000 |
0.000 |
1.556 |
<r2> (average value of r
2) Å
2
<r2> |
18.507 |
(<r2>)1/2 |
4.302 |