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 |
A1 |
2939 |
2922 |
53.80 |
128.06 |
0.10 |
0.19 |
2 |
A1 |
1450 |
1441 |
2.42 |
8.82 |
0.71 |
0.83 |
3 |
A1 |
1087 |
1080 |
94.81 |
3.70 |
0.33 |
0.49 |
4 |
A1 |
509 |
506 |
3.37 |
2.08 |
0.73 |
0.85 |
5 |
A2 |
1206 |
1199 |
0.00 |
12.63 |
0.75 |
0.86 |
6 |
B1 |
3005 |
2988 |
70.30 |
61.89 |
0.75 |
0.86 |
7 |
B1 |
1129 |
1123 |
17.85 |
2.47 |
0.75 |
0.86 |
8 |
B2 |
1402 |
1393 |
32.02 |
4.75 |
0.75 |
0.86 |
9 |
B2 |
1074 |
1068 |
219.22 |
2.87 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6899.9 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 6859.9 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 |
0.312 |
|
|
|
2 |
H |
0.028 |
|
|
|
3 |
H |
0.028 |
|
|
|
4 |
F |
-0.184 |
|
|
|
5 |
F |
-0.184 |
|
|
|
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 |
1.632 |
1.632 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.211 |
0.000 |
0.000 |
y |
0.000 |
-18.217 |
0.000 |
z |
0.000 |
0.000 |
-15.042 |
|
Traceless |
| x | y | z |
x |
1.418 |
0.000 |
0.000 |
y |
0.000 |
-3.090 |
0.000 |
z |
0.000 |
0.000 |
1.673 |
|
Polar |
3z2-r2 | 3.345 |
x2-y2 | 3.005 |
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 |
1.941 |
0.000 |
0.000 |
y |
0.000 |
2.074 |
0.000 |
z |
0.000 |
0.000 |
1.992 |
<r2> (average value of r
2) Å
2
<r2> |
39.778 |
(<r2>)1/2 |
6.307 |