Vibrational Frequencies calculated at B2PLYP/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' |
3312 |
3163 |
1.57 |
39.31 |
0.70 |
0.83 |
2 |
A' |
3234 |
3088 |
8.61 |
114.61 |
0.22 |
0.37 |
3 |
A' |
3209 |
3064 |
1.95 |
36.81 |
0.16 |
0.28 |
4 |
A' |
1728 |
1651 |
96.31 |
12.15 |
0.08 |
0.14 |
5 |
A' |
1433 |
1369 |
4.08 |
2.50 |
0.57 |
0.73 |
6 |
A' |
1353 |
1292 |
3.65 |
17.19 |
0.55 |
0.71 |
7 |
A' |
1196 |
1143 |
83.46 |
2.83 |
0.08 |
0.15 |
8 |
A' |
955 |
912 |
27.94 |
4.72 |
0.34 |
0.50 |
9 |
A' |
483 |
461 |
3.81 |
1.29 |
0.61 |
0.76 |
10 |
A" |
992 |
947 |
22.85 |
0.42 |
0.75 |
0.86 |
11 |
A" |
883 |
843 |
42.54 |
1.01 |
0.75 |
0.86 |
12 |
A" |
747 |
713 |
1.08 |
5.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9762.3 cm
-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 9323.0 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.109 |
|
|
|
2 |
C |
-0.390 |
|
|
|
3 |
F |
-0.121 |
|
|
|
4 |
H |
0.123 |
|
|
|
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 |
|
0.945 |
0.733 |
0.000 |
1.196 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.202 |
-0.622 |
-0.004 |
y |
-0.622 |
-15.307 |
-0.001 |
z |
-0.004 |
-0.001 |
-18.433 |
|
Traceless |
| x | y | z |
x |
-0.332 |
-0.622 |
-0.004 |
y |
-0.622 |
2.510 |
-0.001 |
z |
-0.004 |
-0.001 |
-2.178 |
|
Polar |
3z2-r2 | -4.356 |
x2-y2 | -1.895 |
xy | -0.622 |
xz | -0.004 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.474 |
-0.484 |
0.000 |
y |
-0.484 |
3.412 |
0.000 |
z |
0.000 |
0.000 |
1.890 |
<r2> (average value of r
2) Å
2
<r2> |
42.642 |
(<r2>)1/2 |
6.530 |