Vibrational Frequencies calculated at PBE1PBE/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' |
3190 |
3032 |
13.16 |
44.94 |
0.73 |
0.84 |
2 |
A' |
3103 |
2949 |
52.74 |
127.84 |
0.20 |
0.34 |
3 |
A' |
3097 |
2943 |
7.71 |
70.64 |
0.04 |
0.07 |
4 |
A' |
1513 |
1438 |
5.92 |
15.87 |
0.75 |
0.86 |
5 |
A' |
1466 |
1393 |
82.37 |
3.42 |
0.69 |
0.82 |
6 |
A' |
1412 |
1342 |
4.11 |
1.03 |
0.75 |
0.86 |
7 |
A' |
1191 |
1132 |
77.33 |
2.54 |
0.31 |
0.48 |
8 |
A' |
1171 |
1113 |
48.34 |
3.99 |
0.65 |
0.79 |
9 |
A' |
895 |
850 |
5.58 |
6.25 |
0.25 |
0.41 |
10 |
A' |
572 |
543 |
5.29 |
0.79 |
0.57 |
0.73 |
11 |
A' |
467 |
444 |
12.01 |
0.93 |
0.63 |
0.77 |
12 |
A" |
3189 |
3031 |
9.91 |
54.84 |
0.75 |
0.86 |
13 |
A" |
1516 |
1441 |
0.00 |
10.59 |
0.75 |
0.86 |
14 |
A" |
1430 |
1359 |
42.92 |
10.59 |
0.75 |
0.86 |
15 |
A" |
1201 |
1141 |
145.82 |
2.96 |
0.75 |
0.86 |
16 |
A" |
986 |
937 |
38.68 |
4.92 |
0.75 |
0.86 |
17 |
A" |
380 |
361 |
0.11 |
0.22 |
0.75 |
0.86 |
18 |
A" |
253 |
240 |
0.07 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 13515.4 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 12843.7 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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.440 |
|
|
|
2 |
C |
-0.589 |
|
|
|
3 |
H |
0.144 |
|
|
|
4 |
F |
-0.292 |
|
|
|
5 |
F |
-0.292 |
|
|
|
6 |
H |
0.205 |
|
|
|
7 |
H |
0.192 |
|
|
|
8 |
H |
0.192 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.316 |
1.916 |
0.000 |
1.942 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.236 |
0.509 |
0.000 |
y |
0.509 |
-22.295 |
0.000 |
z |
0.000 |
0.000 |
-24.419 |
|
Traceless |
| x | y | z |
x |
2.121 |
0.509 |
0.000 |
y |
0.509 |
0.533 |
0.000 |
z |
0.000 |
0.000 |
-2.654 |
|
Polar |
3z2-r2 | -5.307 |
x2-y2 | 1.059 |
xy | 0.509 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.465 |
-0.061 |
0.000 |
y |
-0.061 |
3.415 |
0.000 |
z |
0.000 |
0.000 |
3.421 |
<r2> (average value of r
2) Å
2
<r2> |
71.473 |
(<r2>)1/2 |
8.454 |