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 |
A' |
3124 |
2990 |
17.71 |
|
|
|
2 |
A' |
1451 |
1389 |
1.10 |
|
|
|
3 |
A' |
1323 |
1266 |
188.80 |
|
|
|
4 |
A' |
1217 |
1164 |
192.84 |
|
|
|
5 |
A' |
1165 |
1115 |
164.14 |
|
|
|
6 |
A' |
876 |
838 |
44.38 |
|
|
|
7 |
A' |
735 |
703 |
38.24 |
|
|
|
8 |
A' |
586 |
561 |
15.75 |
|
|
|
9 |
A' |
527 |
505 |
8.73 |
|
|
|
10 |
A' |
361 |
345 |
0.06 |
|
|
|
11 |
A' |
242 |
231 |
4.47 |
|
|
|
12 |
A" |
1395 |
1334 |
9.73 |
|
|
|
13 |
A" |
1241 |
1188 |
420.19 |
|
|
|
14 |
A" |
1172 |
1121 |
110.76 |
|
|
|
15 |
A" |
589 |
564 |
0.65 |
|
|
|
16 |
A" |
417 |
399 |
1.10 |
|
|
|
17 |
A" |
208 |
199 |
2.92 |
|
|
|
18 |
A" |
69 |
66 |
0.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8348.9 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 7989.1 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 |
0.385 |
|
|
|
2 |
C |
0.212 |
|
|
|
3 |
F |
-0.127 |
|
|
|
4 |
F |
-0.139 |
|
|
|
5 |
F |
-0.139 |
|
|
|
6 |
F |
-0.162 |
|
|
|
7 |
F |
-0.162 |
|
|
|
8 |
H |
0.131 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.613 |
-0.059 |
0.000 |
1.614 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.105 |
-1.014 |
0.000 |
y |
-1.014 |
-39.014 |
0.000 |
z |
0.000 |
0.000 |
-38.951 |
|
Traceless |
| x | y | z |
x |
4.878 |
-1.014 |
0.000 |
y |
-1.014 |
-2.486 |
0.000 |
z |
0.000 |
0.000 |
-2.392 |
|
Polar |
3z2-r2 | -4.784 |
x2-y2 | 4.909 |
xy | -1.014 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.787 |
0.054 |
0.000 |
y |
0.054 |
3.843 |
0.000 |
z |
0.000 |
0.000 |
4.005 |
<r2> (average value of r
2) Å
2
<r2> |
166.846 |
(<r2>)1/2 |
12.917 |