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' |
3141 |
2982 |
19.33 |
|
|
|
2 |
A' |
1535 |
1457 |
0.66 |
|
|
|
3 |
A' |
1361 |
1292 |
69.83 |
|
|
|
4 |
A' |
1157 |
1098 |
176.57 |
|
|
|
5 |
A' |
646 |
614 |
68.50 |
|
|
|
6 |
A' |
310 |
295 |
0.45 |
|
|
|
7 |
A" |
3226 |
3062 |
10.47 |
|
|
|
8 |
A" |
1270 |
1206 |
2.66 |
|
|
|
9 |
A" |
952 |
904 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6799.3 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 6454.6 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 |
-0.008 |
|
|
|
2 |
F |
-0.264 |
|
|
|
3 |
Br |
-0.131 |
|
|
|
4 |
H |
0.201 |
|
|
|
5 |
H |
0.201 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.611 |
-0.781 |
0.000 |
1.790 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.652 |
-2.980 |
0.000 |
y |
-2.980 |
-29.100 |
0.000 |
z |
0.000 |
0.000 |
-28.774 |
|
Traceless |
| x | y | z |
x |
0.285 |
-2.980 |
0.000 |
y |
-2.980 |
-0.387 |
0.000 |
z |
0.000 |
0.000 |
0.101 |
|
Polar |
3z2-r2 | 0.203 |
x2-y2 | 0.448 |
xy | -2.980 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.454 |
-0.429 |
0.000 |
y |
-0.429 |
5.442 |
0.000 |
z |
0.000 |
0.000 |
3.307 |
<r2> (average value of r
2) Å
2
<r2> |
90.227 |
(<r2>)1/2 |
9.499 |