Vibrational Frequencies calculated at B1B95/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' |
3321 |
3178 |
0.52 |
|
|
|
2 |
A' |
3214 |
3075 |
5.57 |
|
|
|
3 |
A' |
1746 |
1671 |
181.65 |
|
|
|
4 |
A' |
1408 |
1347 |
3.13 |
|
|
|
5 |
A' |
1211 |
1159 |
228.27 |
|
|
|
6 |
A' |
965 |
924 |
39.62 |
|
|
|
7 |
A' |
705 |
674 |
51.06 |
|
|
|
8 |
A' |
439 |
420 |
1.04 |
|
|
|
9 |
A' |
376 |
359 |
0.10 |
|
|
|
10 |
A" |
870 |
832 |
65.61 |
|
|
|
11 |
A" |
726 |
694 |
0.13 |
|
|
|
12 |
A" |
542 |
519 |
1.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7760.9 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 7426.4 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.179 |
|
|
|
2 |
C |
-0.298 |
|
|
|
3 |
F |
-0.143 |
|
|
|
4 |
Cl |
-0.048 |
|
|
|
5 |
H |
0.153 |
|
|
|
6 |
H |
0.157 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.244 |
0.688 |
0.000 |
1.421 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.047 |
-1.401 |
0.000 |
y |
-1.401 |
-27.124 |
0.000 |
z |
0.000 |
0.000 |
-30.461 |
|
Traceless |
| x | y | z |
x |
-0.255 |
-1.401 |
0.000 |
y |
-1.401 |
2.630 |
0.000 |
z |
0.000 |
0.000 |
-2.375 |
|
Polar |
3z2-r2 | -4.751 |
x2-y2 | -1.924 |
xy | -1.401 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.035 |
-0.891 |
0.000 |
y |
-0.891 |
6.842 |
0.000 |
z |
0.000 |
0.000 |
3.130 |
<r2> (average value of r
2) Å
2
<r2> |
94.974 |
(<r2>)1/2 |
9.745 |