Vibrational Frequencies calculated at B3LYP/6-311G**
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 |
3817 |
3690 |
37.12 |
72.00 |
0.30 |
0.46 |
2 |
A |
3114 |
3011 |
42.62 |
72.31 |
0.46 |
0.63 |
3 |
A |
3015 |
2915 |
73.90 |
104.85 |
0.15 |
0.26 |
4 |
A |
1526 |
1476 |
3.43 |
7.12 |
0.74 |
0.85 |
5 |
A |
1460 |
1411 |
37.62 |
5.88 |
0.75 |
0.86 |
6 |
A |
1402 |
1355 |
15.57 |
5.34 |
0.75 |
0.85 |
7 |
A |
1264 |
1222 |
7.46 |
7.18 |
0.72 |
0.83 |
8 |
A |
1139 |
1101 |
136.14 |
3.36 |
0.25 |
0.40 |
9 |
A |
1074 |
1038 |
97.28 |
1.48 |
0.53 |
0.69 |
10 |
A |
997 |
964 |
158.01 |
3.24 |
0.56 |
0.72 |
11 |
A |
545 |
527 |
41.21 |
1.93 |
0.62 |
0.77 |
12 |
A |
402 |
388 |
116.90 |
4.71 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9877.4 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 9549.5 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 B3LYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.216 |
|
|
|
2 |
F |
-0.284 |
|
|
|
3 |
O |
-0.360 |
|
|
|
4 |
H |
0.084 |
|
|
|
5 |
H |
0.102 |
|
|
|
6 |
H |
0.243 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.758 |
0.733 |
1.484 |
1.820 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.031 |
1.728 |
-1.927 |
y |
1.728 |
-15.483 |
-1.400 |
z |
-1.927 |
-1.400 |
-15.860 |
|
Traceless |
| x | y | z |
x |
-4.359 |
1.728 |
-1.927 |
y |
1.728 |
2.463 |
-1.400 |
z |
-1.927 |
-1.400 |
1.897 |
|
Polar |
3z2-r2 | 3.793 |
x2-y2 | -4.548 |
xy | 1.728 |
xz | -1.927 |
yz | -1.400 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.576 |
0.206 |
-0.055 |
y |
0.206 |
2.468 |
-0.158 |
z |
-0.055 |
-0.158 |
2.352 |
<r2> (average value of r
2) Å
2
<r2> |
42.619 |
(<r2>)1/2 |
6.528 |