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 |
A' |
3428 |
3113 |
7.72 |
|
|
|
| 2 |
A' |
3401 |
3088 |
5.43 |
|
|
|
| 3 |
A' |
1903 |
1728 |
78.48 |
|
|
|
| 4 |
A' |
1463 |
1329 |
34.12 |
|
|
|
| 5 |
A' |
1354 |
1230 |
49.28 |
|
|
|
| 6 |
A' |
1164 |
1057 |
120.07 |
|
|
|
| 7 |
A' |
867 |
787 |
19.61 |
|
|
|
| 8 |
A' |
704 |
639 |
32.98 |
|
|
|
| 9 |
A' |
213 |
194 |
1.87 |
|
|
|
| 10 |
A" |
1033 |
938 |
0.01 |
|
|
|
| 11 |
A" |
849 |
771 |
39.54 |
|
|
|
| 12 |
A" |
500 |
454 |
10.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8439.2 cm
-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 7662.8 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 |
-0.176 |
|
|
|
| 2 |
C |
0.352 |
|
|
|
| 3 |
Cl |
-0.077 |
|
|
|
| 4 |
F |
-0.248 |
|
|
|
| 5 |
H |
0.091 |
|
|
|
| 6 |
H |
0.058 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
1.123 |
2.297 |
0.000 |
2.557 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-28.341 |
2.632 |
0.000 |
| y |
2.632 |
-27.283 |
0.000 |
| z |
0.000 |
0.000 |
-30.533 |
|
| Traceless |
| | x | y | z |
| x |
0.567 |
2.632 |
0.000 |
| y |
2.632 |
2.154 |
0.000 |
| z |
0.000 |
0.000 |
-2.721 |
|
| Polar |
| 3z2-r2 | -5.442 |
| x2-y2 | -1.058 |
| xy | 2.632 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.673 |
0.382 |
0.000 |
| y |
0.382 |
4.091 |
0.000 |
| z |
0.000 |
0.000 |
2.220 |
<r2> (average value of r
2) Å
2
| <r2> |
103.333 |
| (<r2>)1/2 |
10.165 |