Vibrational Frequencies calculated at HF/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 |
A' |
3418 |
3111 |
10.58 |
|
|
|
2 |
A' |
2015 |
1834 |
113.05 |
|
|
|
3 |
A' |
1521 |
1384 |
155.21 |
|
|
|
4 |
A' |
1407 |
1280 |
209.77 |
|
|
|
5 |
A' |
1282 |
1166 |
205.51 |
|
|
|
6 |
A' |
1034 |
941 |
77.32 |
|
|
|
7 |
A' |
689 |
627 |
3.76 |
|
|
|
8 |
A' |
536 |
487 |
2.26 |
|
|
|
9 |
A' |
257 |
234 |
5.30 |
|
|
|
10 |
A" |
917 |
835 |
38.95 |
|
|
|
11 |
A" |
680 |
619 |
0.14 |
|
|
|
12 |
A" |
351 |
319 |
6.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7052.1 cm
-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 6418.1 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 HF/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.409 |
|
|
|
2 |
C |
-0.014 |
|
|
|
3 |
F |
-0.167 |
|
|
|
4 |
F |
-0.178 |
|
|
|
5 |
F |
-0.217 |
|
|
|
6 |
H |
0.167 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.347 |
0.229 |
0.000 |
1.366 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.412 |
1.329 |
0.000 |
y |
1.329 |
-29.228 |
0.000 |
z |
0.000 |
0.000 |
-25.619 |
|
Traceless |
| x | y | z |
x |
3.012 |
1.329 |
0.000 |
y |
1.329 |
-4.212 |
0.000 |
z |
0.000 |
0.000 |
1.201 |
|
Polar |
3z2-r2 | 2.402 |
x2-y2 | 4.816 |
xy | 1.329 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.555 |
0.620 |
0.000 |
y |
0.620 |
4.326 |
0.000 |
z |
0.000 |
0.000 |
2.322 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |