Vibrational Frequencies calculated at B1B95/6-31G*
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' |
3022 |
2868 |
55.31 |
|
|
|
2 |
A' |
1911 |
1814 |
85.03 |
|
|
|
3 |
A' |
1429 |
1356 |
46.93 |
|
|
|
4 |
A' |
1360 |
1291 |
147.34 |
|
|
|
5 |
A' |
1254 |
1190 |
186.56 |
|
|
|
6 |
A' |
867 |
823 |
34.65 |
|
|
|
7 |
A' |
711 |
675 |
37.28 |
|
|
|
8 |
A' |
526 |
499 |
16.13 |
|
|
|
9 |
A' |
431 |
410 |
3.97 |
|
|
|
10 |
A' |
251 |
238 |
6.41 |
|
|
|
11 |
A" |
1250 |
1187 |
281.07 |
|
|
|
12 |
A" |
991 |
941 |
7.97 |
|
|
|
13 |
A" |
527 |
500 |
1.71 |
|
|
|
14 |
A" |
300 |
285 |
0.88 |
|
|
|
15 |
A" |
73 |
69 |
11.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7450.6 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 7072.9 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 B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.776 |
|
|
|
2 |
C |
0.153 |
|
|
|
3 |
O |
-0.337 |
|
|
|
4 |
F |
-0.241 |
|
|
|
5 |
F |
-0.261 |
|
|
|
6 |
F |
-0.261 |
|
|
|
7 |
H |
0.171 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.615 |
0.268 |
0.000 |
1.637 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.814 |
-2.535 |
0.000 |
y |
-2.535 |
-34.752 |
0.000 |
z |
0.000 |
0.000 |
-30.652 |
|
Traceless |
| x | y | z |
x |
2.888 |
-2.535 |
0.000 |
y |
-2.535 |
-4.519 |
0.000 |
z |
0.000 |
0.000 |
1.631 |
|
Polar |
3z2-r2 | 3.263 |
x2-y2 | 4.938 |
xy | -2.535 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.767 |
0.339 |
0.000 |
y |
0.339 |
3.961 |
0.000 |
z |
0.000 |
0.000 |
2.733 |
<r2> (average value of r
2) Å
2
<r2> |
126.331 |
(<r2>)1/2 |
11.240 |