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' |
3094 |
2974 |
25.71 |
|
|
|
2 |
A' |
1477 |
1420 |
1.22 |
|
|
|
3 |
A' |
1351 |
1299 |
42.70 |
|
|
|
4 |
A' |
1128 |
1084 |
178.77 |
|
|
|
5 |
A' |
750 |
721 |
97.83 |
|
|
|
6 |
A' |
383 |
368 |
1.26 |
|
|
|
7 |
A" |
3178 |
3055 |
13.46 |
|
|
|
8 |
A" |
1242 |
1193 |
3.34 |
|
|
|
9 |
A" |
991 |
953 |
0.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6796.6 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 6532.9 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 |
0.169 |
|
|
|
2 |
F |
-0.194 |
|
|
|
3 |
Cl |
-0.133 |
|
|
|
4 |
H |
0.079 |
|
|
|
5 |
H |
0.079 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.874 |
1.623 |
0.000 |
1.843 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.632 |
-1.381 |
0.000 |
y |
-1.381 |
-22.173 |
0.000 |
z |
0.000 |
0.000 |
-22.944 |
|
Traceless |
| x | y | z |
x |
-3.073 |
-1.381 |
0.000 |
y |
-1.381 |
2.115 |
0.000 |
z |
0.000 |
0.000 |
0.958 |
|
Polar |
3z2-r2 | 1.917 |
x2-y2 | -3.459 |
xy | -1.381 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.854 |
0.727 |
0.000 |
y |
0.727 |
4.004 |
0.000 |
z |
0.000 |
0.000 |
2.410 |
<r2> (average value of r
2) Å
2
<r2> |
65.477 |
(<r2>)1/2 |
8.092 |