Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G(2df,p)
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' |
3315 |
3315 |
1.54 |
39.29 |
0.70 |
0.82 |
2 |
A' |
3236 |
3236 |
8.58 |
115.62 |
0.22 |
0.36 |
3 |
A' |
3212 |
3212 |
2.07 |
35.45 |
0.16 |
0.28 |
4 |
A' |
1730 |
1730 |
97.00 |
12.13 |
0.08 |
0.14 |
5 |
A' |
1435 |
1435 |
4.09 |
2.57 |
0.57 |
0.73 |
6 |
A' |
1355 |
1355 |
3.73 |
17.02 |
0.55 |
0.71 |
7 |
A' |
1198 |
1198 |
83.32 |
2.85 |
0.08 |
0.15 |
8 |
A' |
956 |
956 |
27.83 |
4.70 |
0.34 |
0.50 |
9 |
A' |
483 |
483 |
3.80 |
1.29 |
0.61 |
0.76 |
10 |
A" |
993 |
993 |
22.58 |
0.43 |
0.75 |
0.86 |
11 |
A" |
883 |
883 |
42.79 |
1.02 |
0.75 |
0.86 |
12 |
A" |
747 |
747 |
1.13 |
5.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9771.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9771.3 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 B2PLYP=FULLultrafine/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.109 |
|
|
|
2 |
C |
-0.390 |
|
|
|
3 |
F |
-0.120 |
|
|
|
4 |
H |
0.122 |
|
|
|
5 |
H |
0.139 |
|
|
|
6 |
H |
0.140 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.942 |
0.730 |
0.000 |
1.192 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.198 |
-0.619 |
-0.004 |
y |
-0.619 |
-15.310 |
-0.001 |
z |
-0.004 |
-0.001 |
-18.427 |
|
Traceless |
| x | y | z |
x |
-0.330 |
-0.619 |
-0.004 |
y |
-0.619 |
2.502 |
-0.001 |
z |
-0.004 |
-0.001 |
-2.173 |
|
Polar |
3z2-r2 | -4.345 |
x2-y2 | -1.888 |
xy | -0.619 |
xz | -0.004 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.469 |
-0.483 |
0.000 |
y |
-0.483 |
3.408 |
0.000 |
z |
0.000 |
0.000 |
1.889 |
<r2> (average value of r
2) Å
2
<r2> |
42.609 |
(<r2>)1/2 |
6.528 |