Vibrational Frequencies calculated at PBE1PBE/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' |
3282 |
3282 |
0.85 |
39.40 |
0.68 |
0.81 |
2 |
A' |
3212 |
3212 |
5.26 |
119.89 |
0.21 |
0.35 |
3 |
A' |
3181 |
3181 |
1.67 |
59.08 |
0.10 |
0.19 |
4 |
A' |
1728 |
1728 |
118.79 |
44.70 |
0.03 |
0.05 |
5 |
A' |
1408 |
1408 |
5.25 |
4.00 |
0.28 |
0.44 |
6 |
A' |
1332 |
1332 |
2.09 |
16.41 |
0.36 |
0.53 |
7 |
A' |
1186 |
1186 |
109.39 |
2.67 |
0.16 |
0.27 |
8 |
A' |
946 |
946 |
36.40 |
4.65 |
0.29 |
0.45 |
9 |
A' |
487 |
487 |
3.73 |
1.34 |
0.55 |
0.71 |
10 |
A" |
974 |
974 |
29.32 |
1.23 |
0.75 |
0.86 |
11 |
A" |
896 |
896 |
55.06 |
3.39 |
0.75 |
0.86 |
12 |
A" |
736 |
736 |
4.99 |
0.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9684.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9684.0 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 PBE1PBE/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.047 |
|
|
|
2 |
C |
-1.282 |
|
|
|
3 |
F |
-0.731 |
|
|
|
4 |
H |
0.885 |
|
|
|
5 |
H |
0.619 |
|
|
|
6 |
H |
0.555 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.105 |
0.757 |
0.000 |
1.339 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.574 |
-0.838 |
0.000 |
y |
-0.838 |
-15.559 |
0.000 |
z |
0.000 |
0.000 |
-19.161 |
|
Traceless |
| x | y | z |
x |
-0.214 |
-0.838 |
0.000 |
y |
-0.838 |
2.809 |
0.000 |
z |
0.000 |
0.000 |
-2.595 |
|
Polar |
3z2-r2 | -5.190 |
x2-y2 | -2.015 |
xy | -0.838 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.138 |
-0.455 |
0.000 |
y |
-0.455 |
4.044 |
0.000 |
z |
0.000 |
0.000 |
3.279 |
<r2> (average value of r
2) Å
2
<r2> |
42.782 |
(<r2>)1/2 |
6.541 |