Vibrational Frequencies calculated at TPSSh/daug-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' |
3275 |
3275 |
3.74 |
42.79 |
0.71 |
0.83 |
2 |
A' |
3214 |
3214 |
6.30 |
118.89 |
0.24 |
0.38 |
3 |
A' |
3170 |
3170 |
0.51 |
77.43 |
0.11 |
0.19 |
4 |
A' |
1702 |
1702 |
105.40 |
43.60 |
0.03 |
0.05 |
5 |
A' |
1408 |
1408 |
5.18 |
6.94 |
0.27 |
0.42 |
6 |
A' |
1326 |
1326 |
1.04 |
15.50 |
0.36 |
0.53 |
7 |
A' |
1147 |
1147 |
97.10 |
2.18 |
0.22 |
0.35 |
8 |
A' |
923 |
923 |
49.40 |
5.36 |
0.28 |
0.44 |
9 |
A' |
471 |
471 |
3.74 |
1.47 |
0.55 |
0.71 |
10 |
A" |
961 |
961 |
42.69 |
0.58 |
0.75 |
0.86 |
11 |
A" |
905 |
905 |
40.16 |
3.62 |
0.75 |
0.86 |
12 |
A" |
724 |
724 |
4.57 |
0.65 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9612.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9612.8 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 TPSSh/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.875 |
|
|
|
2 |
C |
0.479 |
|
|
|
3 |
F |
-0.668 |
|
|
|
4 |
H |
-0.501 |
|
|
|
5 |
H |
-0.444 |
|
|
|
6 |
H |
-0.741 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.184 |
0.786 |
0.000 |
1.421 |
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 |
5.324 |
-0.434 |
0.000 |
y |
-0.434 |
4.132 |
0.000 |
z |
0.000 |
0.000 |
3.341 |
<r2> (average value of r
2) Å
2
<r2> |
43.538 |
(<r2>)1/2 |
6.598 |