Vibrational Frequencies calculated at B3LYPultrafine/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 |
3800 |
3687 |
45.99 |
76.88 |
0.19 |
0.32 |
2 |
A |
3141 |
3048 |
25.75 |
63.59 |
0.50 |
0.67 |
3 |
A |
3047 |
2956 |
53.29 |
116.64 |
0.09 |
0.17 |
4 |
A |
1497 |
1452 |
2.12 |
3.77 |
0.75 |
0.85 |
5 |
A |
1416 |
1374 |
30.12 |
1.93 |
0.70 |
0.82 |
6 |
A |
1381 |
1340 |
12.34 |
2.27 |
0.50 |
0.67 |
7 |
A |
1242 |
1206 |
7.39 |
3.26 |
0.57 |
0.73 |
8 |
A |
1132 |
1099 |
138.14 |
4.88 |
0.12 |
0.22 |
9 |
A |
1055 |
1024 |
76.03 |
0.88 |
0.23 |
0.37 |
10 |
A |
961 |
932 |
181.94 |
4.64 |
0.46 |
0.63 |
11 |
A |
527 |
512 |
28.44 |
1.18 |
0.50 |
0.67 |
12 |
A |
386 |
375 |
110.69 |
2.08 |
0.73 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 9791.4 cm
-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 9501.6 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 B3LYPultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.352 |
|
|
|
2 |
F |
-0.418 |
|
|
|
3 |
O |
-0.332 |
|
|
|
4 |
H |
-0.325 |
|
|
|
5 |
H |
-0.370 |
|
|
|
6 |
H |
0.092 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.885 |
0.910 |
1.458 |
1.933 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.517 |
1.822 |
-1.988 |
y |
1.822 |
-16.139 |
-1.417 |
z |
-1.988 |
-1.417 |
-16.218 |
|
Traceless |
| x | y | z |
x |
-4.338 |
1.822 |
-1.988 |
y |
1.822 |
2.228 |
-1.417 |
z |
-1.988 |
-1.417 |
2.110 |
|
Polar |
3z2-r2 | 4.219 |
x2-y2 | -4.377 |
xy | 1.822 |
xz | -1.988 |
yz | -1.417 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.536 |
0.110 |
-0.040 |
y |
0.110 |
3.244 |
-0.056 |
z |
-0.040 |
-0.056 |
3.043 |
<r2> (average value of r
2) Å
2
<r2> |
43.264 |
(<r2>)1/2 |
6.578 |