Vibrational Frequencies calculated at PBEPBEultrafine/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 |
3025 |
3008 |
0.48 |
|
|
|
2 |
A |
1327 |
1319 |
10.28 |
|
|
|
3 |
A |
1216 |
1209 |
7.47 |
|
|
|
4 |
A |
1088 |
1082 |
175.28 |
|
|
|
5 |
A |
1033 |
1027 |
102.82 |
|
|
|
6 |
A |
787 |
782 |
95.21 |
|
|
|
7 |
A |
438 |
435 |
3.04 |
|
|
|
8 |
A |
298 |
296 |
1.02 |
|
|
|
9 |
A |
157 |
156 |
0.67 |
|
|
|
10 |
A |
72 |
72 |
0.49 |
|
|
|
11 |
B |
3036 |
3019 |
15.04 |
|
|
|
12 |
B |
1268 |
1261 |
3.88 |
|
|
|
13 |
B |
1155 |
1148 |
29.19 |
|
|
|
14 |
B |
1052 |
1046 |
29.38 |
|
|
|
15 |
B |
775 |
770 |
103.40 |
|
|
|
16 |
B |
414 |
411 |
9.59 |
|
|
|
17 |
B |
370 |
368 |
6.48 |
|
|
|
18 |
B |
315 |
313 |
10.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8912.1 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 8860.4 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 PBEPBEultrafine/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.126 |
|
|
|
2 |
C |
0.126 |
|
|
|
3 |
H |
0.085 |
|
|
|
4 |
H |
0.085 |
|
|
|
5 |
F |
-0.145 |
|
|
|
6 |
F |
-0.145 |
|
|
|
7 |
Cl |
-0.067 |
|
|
|
8 |
Cl |
-0.067 |
|
|
|
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 |
-0.004 |
0.004 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.296 |
-2.098 |
0.000 |
y |
-2.098 |
-49.335 |
0.000 |
z |
0.000 |
0.000 |
-48.927 |
|
Traceless |
| x | y | z |
x |
4.834 |
-2.098 |
0.000 |
y |
-2.098 |
-2.723 |
0.000 |
z |
0.000 |
0.000 |
-2.111 |
|
Polar |
3z2-r2 | -4.223 |
x2-y2 | 5.038 |
xy | -2.098 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.094 |
0.694 |
0.000 |
y |
0.694 |
6.553 |
0.000 |
z |
0.000 |
0.000 |
7.168 |
<r2> (average value of r
2) Å
2
<r2> |
249.590 |
(<r2>)1/2 |
15.798 |