Vibrational Frequencies calculated at PBE1PBE/aug-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' |
3305 |
3178 |
1.00 |
40.17 |
0.70 |
0.82 |
2 |
A' |
3236 |
3111 |
4.98 |
114.50 |
0.22 |
0.36 |
3 |
A' |
3195 |
3073 |
1.43 |
69.11 |
0.10 |
0.18 |
4 |
A' |
1732 |
1666 |
114.33 |
44.42 |
0.04 |
0.07 |
5 |
A' |
1393 |
1339 |
4.54 |
4.36 |
0.34 |
0.51 |
6 |
A' |
1322 |
1272 |
1.58 |
15.07 |
0.40 |
0.57 |
7 |
A' |
1169 |
1124 |
108.04 |
2.54 |
0.17 |
0.29 |
8 |
A' |
935 |
899 |
38.29 |
4.74 |
0.31 |
0.47 |
9 |
A' |
480 |
461 |
3.87 |
1.46 |
0.56 |
0.71 |
10 |
A" |
959 |
922 |
35.99 |
0.98 |
0.75 |
0.86 |
11 |
A" |
901 |
866 |
50.28 |
3.54 |
0.75 |
0.86 |
12 |
A" |
730 |
702 |
4.62 |
0.51 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9678.0 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 9306.4 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 PBE1PBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.959 |
|
|
|
2 |
C |
0.383 |
|
|
|
3 |
F |
-0.441 |
|
|
|
4 |
H |
-0.280 |
|
|
|
5 |
H |
-0.316 |
|
|
|
6 |
H |
-0.305 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.162 |
0.780 |
0.000 |
1.400 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.651 |
-0.866 |
0.000 |
y |
-0.866 |
-15.570 |
0.000 |
z |
0.000 |
0.000 |
-19.260 |
|
Traceless |
| x | y | z |
x |
-0.236 |
-0.866 |
0.000 |
y |
-0.866 |
2.886 |
0.000 |
z |
0.000 |
0.000 |
-2.650 |
|
Polar |
3z2-r2 | -5.299 |
x2-y2 | -2.081 |
xy | -0.866 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.167 |
-0.469 |
0.000 |
y |
-0.469 |
4.010 |
0.000 |
z |
0.000 |
0.000 |
3.212 |
<r2> (average value of r
2) Å
2
<r2> |
43.232 |
(<r2>)1/2 |
6.575 |