Vibrational Frequencies calculated at B2PLYP/daug-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' |
3289 |
3289 |
1.12 |
37.96 |
0.68 |
0.81 |
2 |
A' |
3229 |
3229 |
4.78 |
108.69 |
0.22 |
0.36 |
3 |
A' |
3189 |
3189 |
1.03 |
71.36 |
0.10 |
0.17 |
4 |
A' |
1705 |
1705 |
108.11 |
39.10 |
0.02 |
0.05 |
5 |
A' |
1422 |
1422 |
5.48 |
5.17 |
0.25 |
0.40 |
6 |
A' |
1339 |
1339 |
1.96 |
16.90 |
0.34 |
0.50 |
7 |
A' |
1170 |
1170 |
98.41 |
2.29 |
0.19 |
0.32 |
8 |
A' |
940 |
940 |
46.02 |
5.14 |
0.28 |
0.43 |
9 |
A' |
485 |
485 |
4.03 |
1.43 |
0.54 |
0.70 |
10 |
A" |
967 |
967 |
35.13 |
0.91 |
0.75 |
0.86 |
11 |
A" |
893 |
893 |
46.15 |
3.71 |
0.75 |
0.86 |
12 |
A" |
732 |
732 |
4.28 |
0.52 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9681.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9681.0 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 B2PLYP/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.072 |
|
|
|
2 |
C |
-1.551 |
|
|
|
3 |
F |
-0.796 |
|
|
|
4 |
H |
1.071 |
|
|
|
5 |
H |
0.705 |
|
|
|
6 |
H |
0.498 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.183 |
0.798 |
0.000 |
1.427 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.811 |
-0.893 |
-0.010 |
y |
-0.893 |
-15.748 |
-0.002 |
z |
-0.010 |
-0.002 |
-19.291 |
|
Traceless |
| x | y | z |
x |
-0.292 |
-0.893 |
-0.010 |
y |
-0.893 |
2.803 |
-0.002 |
z |
-0.010 |
-0.002 |
-2.511 |
|
Polar |
3z2-r2 | -5.023 |
x2-y2 | -2.063 |
xy | -0.893 |
xz | -0.010 |
yz | -0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.160 |
-0.432 |
0.002 |
y |
-0.432 |
4.035 |
0.000 |
z |
0.002 |
0.000 |
3.299 |
<r2> (average value of r
2) Å
2
<r2> |
43.093 |
(<r2>)1/2 |
6.565 |