Vibrational Frequencies calculated at B1B95/STO-3G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1' |
1191 |
1051 |
0.00 |
|
|
|
2 |
A1' |
760 |
671 |
0.00 |
|
|
|
3 |
A1' |
286 |
253 |
0.00 |
|
|
|
4 |
A1" |
11 |
9 |
0.00 |
|
|
|
5 |
A2" |
1081 |
955 |
152.55 |
|
|
|
6 |
A2" |
635 |
560 |
46.31 |
|
|
|
7 |
E' |
1309 |
1156 |
210.27 |
|
|
|
7 |
E' |
1309 |
1156 |
210.25 |
|
|
|
8 |
E' |
451 |
398 |
5.31 |
|
|
|
8 |
E' |
451 |
398 |
5.30 |
|
|
|
9 |
E' |
162 |
143 |
0.76 |
|
|
|
9 |
E' |
162 |
143 |
0.76 |
|
|
|
10 |
E" |
1350 |
1192 |
0.00 |
|
|
|
10 |
E" |
1350 |
1192 |
0.00 |
|
|
|
11 |
E" |
546 |
482 |
0.00 |
|
|
|
11 |
E" |
546 |
482 |
0.00 |
|
|
|
12 |
E" |
320 |
283 |
0.00 |
|
|
|
12 |
E" |
320 |
283 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6119.4 cm
-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 5403.4 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.272 |
|
|
|
2 |
C |
0.272 |
|
|
|
3 |
F |
-0.091 |
|
|
|
4 |
F |
-0.091 |
|
|
|
5 |
F |
-0.091 |
|
|
|
6 |
F |
-0.091 |
|
|
|
7 |
F |
-0.091 |
|
|
|
8 |
F |
-0.091 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.755 |
0.000 |
0.000 |
y |
0.000 |
-35.755 |
0.000 |
z |
0.000 |
0.000 |
-35.291 |
|
Traceless |
| x | y | z |
x |
-0.232 |
0.000 |
0.000 |
y |
0.000 |
-0.232 |
0.000 |
z |
0.000 |
0.000 |
0.465 |
|
Polar |
3z2-r2 | 0.929 |
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 |
2.360 |
0.000 |
0.000 |
y |
0.000 |
2.360 |
0.000 |
z |
0.000 |
0.000 |
2.399 |
<r2> (average value of r
2) Å
2
<r2> |
216.683 |
(<r2>)1/2 |
14.720 |