Vibrational Frequencies calculated at HF/LANL2DZ
| 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 |
3358 |
3022 |
52.12 |
102.27 |
0.11 |
0.19 |
| 2 |
A1 |
1661 |
1495 |
0.41 |
7.93 |
0.71 |
0.83 |
| 3 |
A1 |
1123 |
1011 |
125.58 |
9.36 |
0.15 |
0.27 |
| 4 |
A1 |
515 |
463 |
12.82 |
2.35 |
0.67 |
0.80 |
| 5 |
A2 |
1350 |
1215 |
0.00 |
13.39 |
0.75 |
0.86 |
| 6 |
B1 |
3453 |
3108 |
30.42 |
35.59 |
0.75 |
0.86 |
| 7 |
B1 |
1232 |
1109 |
25.86 |
3.26 |
0.75 |
0.86 |
| 8 |
B2 |
1569 |
1412 |
25.95 |
2.83 |
0.75 |
0.86 |
| 9 |
B2 |
1145 |
1031 |
262.52 |
7.30 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7703.3 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 6932.2 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/LANL2DZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.319 |
|
|
|
| 2 |
H |
0.195 |
|
|
|
| 3 |
H |
0.195 |
|
|
|
| 4 |
F |
-0.354 |
|
|
|
| 5 |
F |
-0.354 |
|
|
|
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 |
3.010 |
3.010 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-14.849 |
0.000 |
0.000 |
| y |
0.000 |
-20.903 |
0.000 |
| z |
0.000 |
0.000 |
-15.021 |
|
| Traceless |
| | x | y | z |
| x |
3.113 |
0.000 |
0.000 |
| y |
0.000 |
-5.967 |
0.000 |
| z |
0.000 |
0.000 |
2.854 |
|
| Polar |
| 3z2-r2 | 5.709 |
| x2-y2 | 6.053 |
| 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 |
1.438 |
0.000 |
0.000 |
| y |
0.000 |
1.790 |
0.000 |
| z |
0.000 |
0.000 |
1.566 |
<r2> (average value of r
2) Å
2
| <r2> |
40.566 |
| (<r2>)1/2 |
6.369 |