Vibrational Frequencies calculated at B3LYPultrafine/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' |
3140 |
3025 |
10.96 |
89.30 |
0.25 |
0.39 |
2 |
A' |
1294 |
1247 |
93.41 |
2.33 |
0.50 |
0.67 |
3 |
A' |
1097 |
1057 |
301.83 |
1.92 |
0.49 |
0.66 |
4 |
A' |
693 |
668 |
134.13 |
11.51 |
0.32 |
0.48 |
5 |
A' |
580 |
559 |
7.19 |
2.18 |
0.36 |
0.53 |
6 |
A' |
311 |
300 |
0.85 |
6.01 |
0.39 |
0.56 |
7 |
A" |
1376 |
1326 |
14.37 |
4.66 |
0.75 |
0.86 |
8 |
A" |
1117 |
1076 |
244.43 |
1.67 |
0.75 |
0.86 |
9 |
A" |
310 |
298 |
0.33 |
2.38 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4959.1 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 4777.6 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 B3LYPultrafine/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.259 |
|
|
|
2 |
H |
0.134 |
|
|
|
3 |
Br |
-0.081 |
|
|
|
4 |
F |
-0.156 |
|
|
|
5 |
F |
-0.156 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.502 |
0.063 |
0.000 |
1.503 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.387 |
2.266 |
0.000 |
y |
2.266 |
-34.501 |
0.000 |
z |
0.000 |
0.000 |
-36.482 |
|
Traceless |
| x | y | z |
x |
3.104 |
2.266 |
0.000 |
y |
2.266 |
-0.066 |
0.000 |
z |
0.000 |
0.000 |
-3.038 |
|
Polar |
3z2-r2 | -6.076 |
x2-y2 | 2.113 |
xy | 2.266 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.603 |
0.534 |
0.000 |
y |
0.534 |
6.216 |
0.000 |
z |
0.000 |
0.000 |
3.662 |
<r2> (average value of r
2) Å
2
<r2> |
127.984 |
(<r2>)1/2 |
11.313 |