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 |
3148 |
3012 |
0.10 |
|
|
|
2 |
A |
1412 |
1351 |
10.69 |
|
|
|
3 |
A |
1304 |
1247 |
7.43 |
|
|
|
4 |
A |
1146 |
1096 |
201.90 |
|
|
|
5 |
A |
1079 |
1033 |
102.01 |
|
|
|
6 |
A |
835 |
799 |
96.79 |
|
|
|
7 |
A |
463 |
443 |
1.73 |
|
|
|
8 |
A |
308 |
294 |
1.42 |
|
|
|
9 |
A |
160 |
154 |
0.80 |
|
|
|
10 |
A |
74 |
71 |
0.74 |
|
|
|
11 |
B |
3161 |
3024 |
8.92 |
|
|
|
12 |
B |
1357 |
1299 |
5.52 |
|
|
|
13 |
B |
1239 |
1185 |
26.80 |
|
|
|
14 |
B |
1106 |
1058 |
34.58 |
|
|
|
15 |
B |
829 |
793 |
100.30 |
|
|
|
16 |
B |
437 |
418 |
13.23 |
|
|
|
17 |
B |
391 |
374 |
8.06 |
|
|
|
18 |
B |
330 |
316 |
12.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9387.9 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 8983.3 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 |
0.033 |
|
|
|
2 |
C |
0.033 |
|
|
|
3 |
H |
0.184 |
|
|
|
4 |
H |
0.184 |
|
|
|
5 |
F |
-0.163 |
|
|
|
6 |
F |
-0.163 |
|
|
|
7 |
Cl |
-0.053 |
|
|
|
8 |
Cl |
-0.053 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.529 |
0.529 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.379 |
-2.472 |
0.000 |
y |
-2.472 |
-49.933 |
0.000 |
z |
0.000 |
0.000 |
-50.402 |
|
Traceless |
| x | y | z |
x |
5.789 |
-2.472 |
0.000 |
y |
-2.472 |
-2.543 |
0.000 |
z |
0.000 |
0.000 |
-3.246 |
|
Polar |
3z2-r2 | -6.492 |
x2-y2 | 5.554 |
xy | -2.472 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.582 |
0.734 |
0.000 |
y |
0.734 |
6.907 |
0.000 |
z |
0.000 |
0.000 |
7.516 |
<r2> (average value of r
2) Å
2
<r2> |
244.507 |
(<r2>)1/2 |
15.637 |