Vibrational Frequencies calculated at B2PLYP/cc-pVDZ
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' |
3166 |
3032 |
20.06 |
92.48 |
0.24 |
0.39 |
2 |
A' |
1292 |
1238 |
103.03 |
3.09 |
0.58 |
0.74 |
3 |
A' |
1124 |
1076 |
283.29 |
1.72 |
0.50 |
0.66 |
4 |
A' |
707 |
678 |
124.61 |
11.88 |
0.29 |
0.45 |
5 |
A' |
581 |
556 |
7.14 |
2.24 |
0.36 |
0.53 |
6 |
A' |
316 |
303 |
0.71 |
5.39 |
0.35 |
0.52 |
7 |
A" |
1379 |
1320 |
29.80 |
4.66 |
0.75 |
0.86 |
8 |
A" |
1170 |
1121 |
214.13 |
2.49 |
0.75 |
0.86 |
9 |
A" |
313 |
300 |
0.47 |
2.32 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5024.4 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 4811.8 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 B2PLYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.351 |
|
|
|
2 |
H |
0.071 |
|
|
|
3 |
Br |
-0.085 |
|
|
|
4 |
F |
-0.169 |
|
|
|
5 |
F |
-0.169 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.401 |
-0.144 |
0.000 |
1.408 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.977 |
1.958 |
0.000 |
y |
1.958 |
-33.820 |
0.007 |
z |
0.000 |
0.007 |
-35.558 |
|
Traceless |
| x | y | z |
x |
2.712 |
1.958 |
0.000 |
y |
1.958 |
-0.052 |
0.007 |
z |
0.000 |
0.007 |
-2.660 |
|
Polar |
3z2-r2 | -5.319 |
x2-y2 | 1.843 |
xy | 1.958 |
xz | 0.000 |
yz | 0.007 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.035 |
0.532 |
-0.000 |
y |
0.532 |
5.448 |
0.001 |
z |
-0.000 |
0.001 |
3.051 |
<r2> (average value of r
2) Å
2
<r2> |
126.794 |
(<r2>)1/2 |
11.260 |