Vibrational Frequencies calculated at B3PW91/TZVP
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' |
3133 |
3021 |
28.81 |
|
|
|
2 |
A' |
3127 |
3016 |
40.99 |
|
|
|
3 |
A' |
3049 |
2940 |
8.69 |
|
|
|
4 |
A' |
3040 |
2932 |
26.77 |
|
|
|
5 |
A' |
1506 |
1452 |
8.15 |
|
|
|
6 |
A' |
1487 |
1434 |
6.65 |
|
|
|
7 |
A' |
1416 |
1366 |
21.04 |
|
|
|
8 |
A' |
1376 |
1327 |
11.80 |
|
|
|
9 |
A' |
1197 |
1155 |
11.38 |
|
|
|
10 |
A' |
1151 |
1110 |
57.39 |
|
|
|
11 |
A' |
949 |
915 |
48.32 |
|
|
|
12 |
A' |
826 |
796 |
13.46 |
|
|
|
13 |
A' |
477 |
460 |
3.09 |
|
|
|
14 |
A' |
353 |
340 |
0.90 |
|
|
|
15 |
A' |
257 |
248 |
0.07 |
|
|
|
16 |
A" |
3131 |
3019 |
15.98 |
|
|
|
17 |
A" |
3120 |
3009 |
0.21 |
|
|
|
18 |
A" |
3045 |
2936 |
12.96 |
|
|
|
19 |
A" |
1482 |
1429 |
0.07 |
|
|
|
20 |
A" |
1476 |
1423 |
0.02 |
|
|
|
21 |
A" |
1409 |
1359 |
32.64 |
|
|
|
22 |
A" |
1371 |
1322 |
1.91 |
|
|
|
23 |
A" |
1166 |
1125 |
16.02 |
|
|
|
24 |
A" |
942 |
908 |
0.17 |
|
|
|
25 |
A" |
931 |
897 |
0.54 |
|
|
|
26 |
A" |
411 |
396 |
6.79 |
|
|
|
27 |
A" |
214 |
207 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21021.3 cm
-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 20270.8 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 B3PW91/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.098 |
|
|
|
2 |
F |
-0.248 |
|
|
|
3 |
H |
0.107 |
|
|
|
4 |
C |
-0.357 |
|
|
|
5 |
C |
-0.357 |
|
|
|
6 |
H |
0.114 |
|
|
|
7 |
H |
0.114 |
|
|
|
8 |
H |
0.140 |
|
|
|
9 |
H |
0.140 |
|
|
|
10 |
H |
0.124 |
|
|
|
11 |
H |
0.124 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.600 |
-1.292 |
0.000 |
2.057 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.080 |
1.681 |
0.000 |
y |
1.681 |
-26.580 |
0.000 |
z |
0.000 |
0.000 |
-24.598 |
|
Traceless |
| x | y | z |
x |
-0.491 |
1.681 |
0.000 |
y |
1.681 |
-1.240 |
0.000 |
z |
0.000 |
0.000 |
1.731 |
|
Polar |
3z2-r2 | 3.462 |
x2-y2 | 0.500 |
xy | 1.681 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.383 |
-0.055 |
0.000 |
y |
-0.055 |
5.470 |
0.000 |
z |
0.000 |
0.000 |
6.025 |
<r2> (average value of r
2) Å
2
<r2> |
85.743 |
(<r2>)1/2 |
9.260 |