Vibrational Frequencies calculated at HF/STO-3G
| 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 |
3490 |
2850 |
9.12 |
35.51 |
0.17 |
0.29 |
| 2 |
A1 |
1803 |
1472 |
1.98 |
13.83 |
0.71 |
0.83 |
| 3 |
A1 |
1298 |
1060 |
20.90 |
5.36 |
0.21 |
0.35 |
| 4 |
A1 |
535 |
437 |
7.46 |
1.38 |
0.73 |
0.84 |
| 5 |
A2 |
1427 |
1165 |
0.00 |
12.14 |
0.75 |
0.86 |
| 6 |
B1 |
3598 |
2938 |
10.61 |
28.24 |
0.75 |
0.86 |
| 7 |
B1 |
1243 |
1015 |
23.77 |
1.68 |
0.75 |
0.86 |
| 8 |
B2 |
1701 |
1389 |
38.60 |
1.20 |
0.75 |
0.86 |
| 9 |
B2 |
1385 |
1131 |
17.01 |
6.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8240.5 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 6728.3 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/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.166 |
|
|
|
| 2 |
H |
0.065 |
|
|
|
| 3 |
H |
0.065 |
|
|
|
| 4 |
F |
-0.148 |
|
|
|
| 5 |
F |
-0.148 |
|
|
|
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 |
1.300 |
1.300 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-13.804 |
0.000 |
0.000 |
| y |
0.000 |
-16.478 |
0.000 |
| z |
0.000 |
0.000 |
-13.791 |
|
| Traceless |
| | x | y | z |
| x |
1.330 |
0.000 |
0.000 |
| y |
0.000 |
-2.680 |
0.000 |
| z |
0.000 |
0.000 |
1.350 |
|
| Polar |
| 3z2-r2 | 2.700 |
| x2-y2 | 2.674 |
| 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 |
0.859 |
0.000 |
0.000 |
| y |
0.000 |
1.094 |
0.000 |
| z |
0.000 |
0.000 |
0.982 |
<r2> (average value of r
2) Å
2
| <r2> |
39.125 |
| (<r2>)1/2 |
6.255 |