Vibrational Frequencies calculated at PBE1PBE/aug-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' |
3139 |
3018 |
22.80 |
|
|
|
2 |
A' |
3134 |
3013 |
38.15 |
|
|
|
3 |
A' |
3054 |
2936 |
8.55 |
|
|
|
4 |
A' |
3044 |
2927 |
23.73 |
|
|
|
5 |
A' |
1501 |
1443 |
7.24 |
|
|
|
6 |
A' |
1482 |
1425 |
7.15 |
|
|
|
7 |
A' |
1408 |
1354 |
20.68 |
|
|
|
8 |
A' |
1366 |
1313 |
9.80 |
|
|
|
9 |
A' |
1198 |
1151 |
12.35 |
|
|
|
10 |
A' |
1155 |
1111 |
61.27 |
|
|
|
11 |
A' |
961 |
924 |
43.49 |
|
|
|
12 |
A' |
835 |
803 |
11.02 |
|
|
|
13 |
A' |
476 |
458 |
2.79 |
|
|
|
14 |
A' |
350 |
336 |
1.06 |
|
|
|
15 |
A' |
252 |
242 |
0.04 |
|
|
|
16 |
A" |
3137 |
3016 |
14.95 |
|
|
|
17 |
A" |
3126 |
3006 |
0.00 |
|
|
|
18 |
A" |
3050 |
2933 |
12.20 |
|
|
|
19 |
A" |
1476 |
1419 |
0.01 |
|
|
|
20 |
A" |
1471 |
1415 |
0.00 |
|
|
|
21 |
A" |
1406 |
1352 |
33.14 |
|
|
|
22 |
A" |
1370 |
1317 |
0.24 |
|
|
|
23 |
A" |
1171 |
1126 |
13.75 |
|
|
|
24 |
A" |
940 |
903 |
0.00 |
|
|
|
25 |
A" |
927 |
891 |
0.85 |
|
|
|
26 |
A" |
410 |
394 |
6.22 |
|
|
|
27 |
A" |
211 |
203 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21024.3 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 20214.8 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 PBE1PBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.505 |
|
|
|
2 |
F |
-0.493 |
|
|
|
3 |
H |
0.245 |
|
|
|
4 |
C |
-0.823 |
|
|
|
5 |
C |
-0.823 |
|
|
|
6 |
H |
0.250 |
|
|
|
7 |
H |
0.250 |
|
|
|
8 |
H |
0.207 |
|
|
|
9 |
H |
0.207 |
|
|
|
10 |
H |
0.238 |
|
|
|
11 |
H |
0.238 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.527 |
-1.223 |
0.000 |
1.956 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.124 |
1.617 |
0.000 |
y |
1.617 |
-26.589 |
0.000 |
z |
0.000 |
0.000 |
-24.741 |
|
Traceless |
| x | y | z |
x |
-0.459 |
1.617 |
0.000 |
y |
1.617 |
-1.157 |
0.000 |
z |
0.000 |
0.000 |
1.615 |
|
Polar |
3z2-r2 | 3.231 |
x2-y2 | 0.465 |
xy | 1.617 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.785 |
-0.112 |
0.000 |
y |
-0.112 |
5.932 |
0.000 |
z |
0.000 |
0.000 |
6.588 |
<r2> (average value of r
2) Å
2
<r2> |
85.323 |
(<r2>)1/2 |
9.237 |