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' |
3264 |
3137 |
7.85 |
|
|
|
2 |
A' |
3249 |
3123 |
5.74 |
|
|
|
3 |
A' |
1753 |
1685 |
27.09 |
|
|
|
4 |
A' |
1308 |
1258 |
0.26 |
|
|
|
5 |
A' |
1215 |
1168 |
2.55 |
|
|
|
6 |
A' |
1182 |
1136 |
187.36 |
|
|
|
7 |
A' |
896 |
861 |
53.90 |
|
|
|
8 |
A' |
455 |
438 |
1.71 |
|
|
|
9 |
A' |
267 |
257 |
5.86 |
|
|
|
10 |
A" |
934 |
897 |
48.47 |
|
|
|
11 |
A" |
814 |
783 |
16.18 |
|
|
|
12 |
A" |
278 |
267 |
1.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7807.5 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 7504.6 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 |
-0.131 |
|
|
|
2 |
C |
0.241 |
|
|
|
3 |
Cl |
-0.056 |
|
|
|
4 |
F |
-0.168 |
|
|
|
5 |
H |
0.076 |
|
|
|
6 |
H |
0.039 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.172 |
-0.160 |
0.000 |
0.235 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.068 |
-0.830 |
0.000 |
y |
-0.830 |
-26.025 |
0.000 |
z |
0.000 |
0.000 |
-30.029 |
|
Traceless |
| x | y | z |
x |
-4.041 |
-0.830 |
0.000 |
y |
-0.830 |
5.024 |
0.000 |
z |
0.000 |
0.000 |
-0.983 |
|
Polar |
3z2-r2 | -1.965 |
x2-y2 | -6.043 |
xy | -0.830 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.962 |
-0.326 |
0.000 |
y |
-0.326 |
4.237 |
0.000 |
z |
0.000 |
0.000 |
2.261 |
<r2> (average value of r
2) Å
2
<r2> |
124.287 |
(<r2>)1/2 |
11.148 |