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 |
3263 |
2962 |
51.19 |
109.31 |
0.11 |
0.19 |
| 2 |
A1 |
1654 |
1501 |
5.09 |
6.37 |
0.74 |
0.85 |
| 3 |
A1 |
1222 |
1110 |
148.00 |
3.75 |
0.28 |
0.44 |
| 4 |
A1 |
578 |
525 |
7.46 |
1.37 |
0.71 |
0.83 |
| 5 |
A2 |
1385 |
1257 |
0.00 |
8.99 |
0.75 |
0.86 |
| 6 |
B1 |
3341 |
3034 |
62.09 |
46.92 |
0.75 |
0.86 |
| 7 |
B1 |
1274 |
1157 |
33.76 |
1.35 |
0.75 |
0.86 |
| 8 |
B2 |
1596 |
1449 |
46.46 |
2.35 |
0.75 |
0.86 |
| 9 |
B2 |
1235 |
1122 |
274.39 |
3.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7773.8 cm
-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 7058.6 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 |
0.555 |
|
|
|
| 2 |
H |
0.025 |
|
|
|
| 3 |
H |
0.025 |
|
|
|
| 4 |
F |
-0.303 |
|
|
|
| 5 |
F |
-0.303 |
|
|
|
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 |
2.139 |
2.139 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-14.903 |
0.000 |
0.000 |
| y |
0.000 |
-18.950 |
0.000 |
| z |
0.000 |
0.000 |
-14.852 |
|
| Traceless |
| | x | y | z |
| x |
1.998 |
0.000 |
0.000 |
| y |
0.000 |
-4.072 |
0.000 |
| z |
0.000 |
0.000 |
2.075 |
|
| Polar |
| 3z2-r2 | 4.149 |
| x2-y2 | 4.047 |
| 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 |
1.700 |
0.000 |
0.000 |
| y |
0.000 |
1.752 |
0.000 |
| z |
0.000 |
0.000 |
1.718 |
<r2> (average value of r
2) Å
2
| <r2> |
38.350 |
| (<r2>)1/2 |
6.193 |