Vibrational Frequencies calculated at HF/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 |
3440 |
3123 |
7.02 |
|
|
|
2 |
A1 |
1965 |
1785 |
52.75 |
|
|
|
3 |
A1 |
1385 |
1257 |
43.26 |
|
|
|
4 |
A1 |
1107 |
1005 |
92.27 |
|
|
|
5 |
A1 |
251 |
228 |
3.51 |
|
|
|
6 |
A2 |
1012 |
919 |
0.00 |
|
|
|
7 |
A2 |
566 |
514 |
0.00 |
|
|
|
8 |
B1 |
890 |
808 |
31.91 |
|
|
|
9 |
B2 |
3414 |
3100 |
1.94 |
|
|
|
10 |
B2 |
1510 |
1371 |
53.45 |
|
|
|
11 |
B2 |
1230 |
1117 |
161.50 |
|
|
|
12 |
B2 |
835 |
758 |
41.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8802.3 cm
-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 7992.5 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.206 |
|
|
|
2 |
C |
0.206 |
|
|
|
3 |
F |
-0.259 |
|
|
|
4 |
F |
-0.259 |
|
|
|
5 |
H |
0.052 |
|
|
|
6 |
H |
0.052 |
|
|
|
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 |
2.686 |
2.686 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.217 |
0.000 |
0.000 |
y |
0.000 |
-22.279 |
0.000 |
z |
0.000 |
0.000 |
-19.589 |
|
Traceless |
| x | y | z |
x |
-1.283 |
0.000 |
0.000 |
y |
0.000 |
-1.376 |
0.000 |
z |
0.000 |
0.000 |
2.659 |
|
Polar |
3z2-r2 | 5.317 |
x2-y2 | 0.062 |
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 |
1.706 |
0.000 |
0.000 |
y |
0.000 |
4.515 |
0.000 |
z |
0.000 |
0.000 |
2.848 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |