Vibrational Frequencies calculated at TPSSh/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' |
3112 |
3013 |
38.40 |
|
|
|
2 |
A' |
3104 |
3006 |
50.21 |
|
|
|
3 |
A' |
3033 |
2937 |
9.75 |
|
|
|
4 |
A' |
3022 |
2926 |
28.41 |
|
|
|
5 |
A' |
1518 |
1470 |
6.00 |
|
|
|
6 |
A' |
1500 |
1452 |
5.38 |
|
|
|
7 |
A' |
1420 |
1375 |
12.47 |
|
|
|
8 |
A' |
1365 |
1322 |
11.00 |
|
|
|
9 |
A' |
1198 |
1160 |
8.61 |
|
|
|
10 |
A' |
1145 |
1109 |
45.79 |
|
|
|
11 |
A' |
940 |
911 |
51.25 |
|
|
|
12 |
A' |
817 |
791 |
11.28 |
|
|
|
13 |
A' |
460 |
446 |
2.79 |
|
|
|
14 |
A' |
336 |
326 |
0.83 |
|
|
|
15 |
A' |
245 |
237 |
0.08 |
|
|
|
16 |
A" |
3109 |
3010 |
20.01 |
|
|
|
17 |
A" |
3097 |
2999 |
0.56 |
|
|
|
18 |
A" |
3029 |
2933 |
15.42 |
|
|
|
19 |
A" |
1496 |
1449 |
0.00 |
|
|
|
20 |
A" |
1489 |
1442 |
0.10 |
|
|
|
21 |
A" |
1409 |
1364 |
21.93 |
|
|
|
22 |
A" |
1378 |
1335 |
5.12 |
|
|
|
23 |
A" |
1158 |
1121 |
15.44 |
|
|
|
24 |
A" |
936 |
906 |
0.17 |
|
|
|
25 |
A" |
924 |
894 |
0.23 |
|
|
|
26 |
A" |
395 |
383 |
6.56 |
|
|
|
27 |
A" |
210 |
203 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20921.5 cm
-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 20258.3 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 TPSSh/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.213 |
|
|
|
2 |
F |
-0.259 |
|
|
|
3 |
H |
0.037 |
|
|
|
4 |
C |
-0.215 |
|
|
|
5 |
C |
-0.215 |
|
|
|
6 |
H |
0.064 |
|
|
|
7 |
H |
0.064 |
|
|
|
8 |
H |
0.083 |
|
|
|
9 |
H |
0.083 |
|
|
|
10 |
H |
0.073 |
|
|
|
11 |
H |
0.073 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.458 |
-1.142 |
0.000 |
1.852 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.460 |
-0.080 |
0.000 |
y |
-0.080 |
5.587 |
0.000 |
z |
0.000 |
0.000 |
6.293 |
<r2> (average value of r
2) Å
2
<r2> |
85.900 |
(<r2>)1/2 |
9.268 |