Vibrational Frequencies calculated at B1B95/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' |
3149 |
3027 |
24.09 |
|
|
|
2 |
A' |
1302 |
1251 |
79.90 |
|
|
|
3 |
A' |
1144 |
1099 |
244.51 |
|
|
|
4 |
A' |
797 |
767 |
161.31 |
|
|
|
5 |
A' |
599 |
576 |
8.04 |
|
|
|
6 |
A' |
409 |
393 |
0.18 |
|
|
|
7 |
A" |
1370 |
1317 |
42.97 |
|
|
|
8 |
A" |
1183 |
1137 |
227.76 |
|
|
|
9 |
A" |
363 |
349 |
0.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5157.8 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 4957.6 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.340 |
|
|
|
2 |
H |
0.075 |
|
|
|
3 |
Cl |
-0.102 |
|
|
|
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 |
|
-1.222 |
0.761 |
0.000 |
1.440 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.997 |
-1.054 |
0.000 |
y |
-1.054 |
-28.551 |
0.000 |
z |
0.000 |
0.000 |
-29.390 |
|
Traceless |
| x | y | z |
x |
2.973 |
-1.054 |
0.000 |
y |
-1.054 |
-0.857 |
0.000 |
z |
0.000 |
0.000 |
-2.116 |
|
Polar |
3z2-r2 | -4.231 |
x2-y2 | 2.554 |
xy | -1.054 |
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 |
0.918 |
0.000 |
y |
0.918 |
3.154 |
0.000 |
z |
0.000 |
0.000 |
2.539 |
<r2> (average value of r
2) Å
2
<r2> |
90.504 |
(<r2>)1/2 |
9.513 |