Vibrational Frequencies calculated at TPSSh/cc-pVDZ
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' |
3126 |
3040 |
33.88 |
|
|
|
2 |
A' |
3119 |
3033 |
53.13 |
|
|
|
3 |
A' |
3038 |
2954 |
8.29 |
|
|
|
4 |
A' |
3022 |
2939 |
42.13 |
|
|
|
5 |
A' |
1500 |
1458 |
4.25 |
|
|
|
6 |
A' |
1478 |
1438 |
5.04 |
|
|
|
7 |
A' |
1407 |
1368 |
11.27 |
|
|
|
8 |
A' |
1355 |
1317 |
14.24 |
|
|
|
9 |
A' |
1192 |
1159 |
10.37 |
|
|
|
10 |
A' |
1140 |
1109 |
45.00 |
|
|
|
11 |
A' |
948 |
922 |
44.22 |
|
|
|
12 |
A' |
822 |
800 |
12.01 |
|
|
|
13 |
A' |
461 |
448 |
2.68 |
|
|
|
14 |
A' |
338 |
329 |
0.79 |
|
|
|
15 |
A' |
252 |
245 |
0.14 |
|
|
|
16 |
A" |
3125 |
3038 |
18.52 |
|
|
|
17 |
A" |
3113 |
3027 |
0.16 |
|
|
|
18 |
A" |
3034 |
2950 |
19.49 |
|
|
|
19 |
A" |
1476 |
1435 |
0.06 |
|
|
|
20 |
A" |
1468 |
1428 |
0.03 |
|
|
|
21 |
A" |
1403 |
1364 |
23.10 |
|
|
|
22 |
A" |
1363 |
1325 |
6.15 |
|
|
|
23 |
A" |
1161 |
1129 |
14.52 |
|
|
|
24 |
A" |
934 |
908 |
0.03 |
|
|
|
25 |
A" |
920 |
895 |
0.26 |
|
|
|
26 |
A" |
392 |
382 |
6.84 |
|
|
|
27 |
A" |
212 |
207 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20900.3 cm
-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 20323.4 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.100 |
|
|
|
2 |
F |
-0.268 |
|
|
|
3 |
H |
0.017 |
|
|
|
4 |
C |
-0.040 |
|
|
|
5 |
C |
-0.040 |
|
|
|
6 |
H |
0.032 |
|
|
|
7 |
H |
0.032 |
|
|
|
8 |
H |
0.043 |
|
|
|
9 |
H |
0.043 |
|
|
|
10 |
H |
0.041 |
|
|
|
11 |
H |
0.041 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.386 |
-1.086 |
0.000 |
1.761 |
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 |
5.016 |
-0.032 |
0.000 |
y |
-0.032 |
5.112 |
0.000 |
z |
0.000 |
0.000 |
5.751 |
<r2> (average value of r
2) Å
2
<r2> |
86.214 |
(<r2>)1/2 |
9.285 |