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 |
3361 |
3052 |
7.59 |
|
|
|
| 2 |
A1 |
1951 |
1772 |
395.64 |
|
|
|
| 3 |
A1 |
1513 |
1373 |
6.41 |
|
|
|
| 4 |
A1 |
1020 |
926 |
107.84 |
|
|
|
| 5 |
A1 |
599 |
544 |
6.22 |
|
|
|
| 6 |
A2 |
792 |
719 |
0.00 |
|
|
|
| 7 |
B1 |
952 |
864 |
92.04 |
|
|
|
| 8 |
B1 |
720 |
654 |
2.47 |
|
|
|
| 9 |
B2 |
3472 |
3153 |
0.04 |
|
|
|
| 10 |
B2 |
1470 |
1335 |
272.02 |
|
|
|
| 11 |
B2 |
1050 |
954 |
19.18 |
|
|
|
| 12 |
B2 |
470 |
427 |
1.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8684.5 cm
-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 7885.5 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 |
-0.147 |
-0.721 |
|
|
| 2 |
C |
0.438 |
0.638 |
|
|
| 3 |
H |
0.075 |
0.247 |
|
|
| 4 |
H |
0.075 |
0.247 |
|
|
| 5 |
F |
-0.221 |
-0.206 |
|
|
| 6 |
F |
-0.221 |
-0.206 |
|
|
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 |
1.283 |
1.283 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.289 |
0.000 |
0.000 |
| y |
0.000 |
-22.212 |
0.000 |
| z |
0.000 |
0.000 |
-20.521 |
|
| Traceless |
| | x | y | z |
| x |
-0.922 |
0.000 |
0.000 |
| y |
0.000 |
-0.807 |
0.000 |
| z |
0.000 |
0.000 |
1.729 |
|
| Polar |
| 3z2-r2 | 3.458 |
| x2-y2 | -0.077 |
| 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 |
1.675 |
0.000 |
0.000 |
| y |
0.000 |
2.850 |
0.000 |
| z |
0.000 |
0.000 |
4.449 |
<r2> (average value of r
2) Å
2
| <r2> |
62.668 |
| (<r2>)1/2 |
7.916 |