Vibrational Frequencies calculated at BLYP/cc-pVTZ
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 |
3035 |
3026 |
0.16 |
|
|
|
2 |
A |
1339 |
1335 |
3.09 |
|
|
|
3 |
A |
1236 |
1232 |
7.25 |
|
|
|
4 |
A |
1047 |
1043 |
122.61 |
|
|
|
5 |
A |
999 |
996 |
134.05 |
|
|
|
6 |
A |
761 |
758 |
111.32 |
|
|
|
7 |
A |
423 |
421 |
3.62 |
|
|
|
8 |
A |
298 |
297 |
1.20 |
|
|
|
9 |
A |
157 |
157 |
0.41 |
|
|
|
10 |
A |
69 |
69 |
0.51 |
|
|
|
11 |
B |
3048 |
3039 |
10.10 |
|
|
|
12 |
B |
1292 |
1288 |
3.84 |
|
|
|
13 |
B |
1184 |
1181 |
27.60 |
|
|
|
14 |
B |
998 |
995 |
28.73 |
|
|
|
15 |
B |
746 |
744 |
97.44 |
|
|
|
16 |
B |
413 |
412 |
11.16 |
|
|
|
17 |
B |
362 |
361 |
6.83 |
|
|
|
18 |
B |
311 |
310 |
8.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8857.1 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 8830.5 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 BLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.183 |
|
|
|
2 |
C |
0.183 |
|
|
|
3 |
H |
0.102 |
|
|
|
4 |
H |
0.102 |
|
|
|
5 |
F |
-0.170 |
|
|
|
6 |
F |
-0.170 |
|
|
|
7 |
Cl |
-0.115 |
|
|
|
8 |
Cl |
-0.115 |
|
|
|
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 |
-0.235 |
0.235 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.923 |
-2.275 |
0.000 |
y |
-2.275 |
-50.055 |
0.000 |
z |
0.000 |
0.000 |
-50.214 |
|
Traceless |
| x | y | z |
x |
5.211 |
-2.275 |
0.000 |
y |
-2.275 |
-2.486 |
0.000 |
z |
0.000 |
0.000 |
-2.724 |
|
Polar |
3z2-r2 | -5.449 |
x2-y2 | 5.132 |
xy | -2.275 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.123 |
0.766 |
0.000 |
y |
0.766 |
7.962 |
0.000 |
z |
0.000 |
0.000 |
8.294 |
<r2> (average value of r
2) Å
2
<r2> |
253.469 |
(<r2>)1/2 |
15.921 |