Vibrational Frequencies calculated at B2PLYP/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3220 |
3089 |
6.29 |
|
|
|
2 |
A1 |
1780 |
1708 |
294.27 |
|
|
|
3 |
A1 |
1425 |
1367 |
3.46 |
|
|
|
4 |
A1 |
945 |
906 |
70.80 |
|
|
|
5 |
A1 |
555 |
532 |
4.46 |
|
|
|
6 |
A2 |
730 |
700 |
0.00 |
|
|
|
7 |
B1 |
830 |
797 |
74.14 |
|
|
|
8 |
B1 |
640 |
614 |
0.27 |
|
|
|
9 |
B2 |
3325 |
3190 |
0.33 |
|
|
|
10 |
B2 |
1329 |
1275 |
222.98 |
|
|
|
11 |
B2 |
972 |
933 |
20.51 |
|
|
|
12 |
B2 |
443 |
425 |
0.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8096.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 7767.7 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 B2PLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.408 |
|
|
|
2 |
C |
0.374 |
|
|
|
3 |
H |
0.156 |
|
|
|
4 |
H |
0.156 |
|
|
|
5 |
F |
-0.139 |
|
|
|
6 |
F |
-0.139 |
|
|
|
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 |
1.160 |
1.160 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.555 |
0.000 |
0.000 |
y |
0.000 |
-22.037 |
0.000 |
z |
0.000 |
0.000 |
-20.595 |
|
Traceless |
| x | y | z |
x |
-1.239 |
0.000 |
0.000 |
y |
0.000 |
-0.463 |
0.000 |
z |
0.000 |
0.000 |
1.701 |
|
Polar |
3z2-r2 | 3.403 |
x2-y2 | -0.517 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.398 |
0.000 |
0.000 |
y |
0.000 |
3.492 |
0.000 |
z |
0.000 |
0.000 |
4.923 |
<r2> (average value of r
2) Å
2
<r2> |
63.756 |
(<r2>)1/2 |
7.985 |