Vibrational Frequencies calculated at LSDA/6-31G
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 |
3127 |
3064 |
3.19 |
|
|
|
2 |
A |
3107 |
3044 |
4.03 |
|
|
|
3 |
A |
3078 |
3016 |
12.05 |
|
|
|
4 |
A |
3011 |
2949 |
1.21 |
|
|
|
5 |
A |
1462 |
1433 |
7.60 |
|
|
|
6 |
A |
1458 |
1428 |
11.95 |
|
|
|
7 |
A |
1409 |
1380 |
47.33 |
|
|
|
8 |
A |
1337 |
1310 |
12.41 |
|
|
|
9 |
A |
1265 |
1240 |
45.58 |
|
|
|
10 |
A |
1158 |
1134 |
29.12 |
|
|
|
11 |
A |
1133 |
1110 |
106.13 |
|
|
|
12 |
A |
1028 |
1007 |
27.08 |
|
|
|
13 |
A |
911 |
893 |
41.21 |
|
|
|
14 |
A |
630 |
617 |
75.52 |
|
|
|
15 |
A |
453 |
444 |
15.47 |
|
|
|
16 |
A |
348 |
341 |
2.27 |
|
|
|
17 |
A |
311 |
304 |
2.69 |
|
|
|
18 |
A |
264 |
259 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12745.2 cm
-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 12486.5 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 LSDA/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.097 |
|
|
|
2 |
C |
-0.507 |
|
|
|
3 |
H |
0.229 |
|
|
|
4 |
F |
-0.252 |
|
|
|
5 |
Cl |
0.001 |
|
|
|
6 |
H |
0.219 |
|
|
|
7 |
H |
0.206 |
|
|
|
8 |
H |
0.202 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.854 |
-1.686 |
1.102 |
2.737 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.249 |
-2.001 |
0.578 |
y |
-2.001 |
-31.595 |
0.595 |
z |
0.578 |
0.595 |
-29.174 |
|
Traceless |
| x | y | z |
x |
-0.864 |
-2.001 |
0.578 |
y |
-2.001 |
-1.384 |
0.595 |
z |
0.578 |
0.595 |
2.248 |
|
Polar |
3z2-r2 | 4.495 |
x2-y2 | 0.347 |
xy | -2.001 |
xz | 0.578 |
yz | 0.595 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.353 |
0.045 |
0.338 |
y |
0.045 |
3.952 |
0.018 |
z |
0.338 |
0.018 |
3.719 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |