Vibrational Frequencies calculated at B3LYPultrafine/6-31G*
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' |
3188 |
3054 |
4.43 |
|
|
|
2 |
A' |
3073 |
2944 |
0.58 |
|
|
|
3 |
A' |
1933 |
1852 |
259.87 |
|
|
|
4 |
A' |
1498 |
1435 |
12.89 |
|
|
|
5 |
A' |
1428 |
1368 |
37.84 |
|
|
|
6 |
A' |
1236 |
1184 |
202.07 |
|
|
|
7 |
A' |
1021 |
978 |
35.88 |
|
|
|
8 |
A' |
853 |
817 |
36.13 |
|
|
|
9 |
A' |
597 |
572 |
18.40 |
|
|
|
10 |
A' |
410 |
392 |
0.08 |
|
|
|
11 |
A" |
3136 |
3004 |
2.74 |
|
|
|
12 |
A" |
1503 |
1440 |
8.74 |
|
|
|
13 |
A" |
1083 |
1037 |
9.82 |
|
|
|
14 |
A" |
567 |
543 |
5.41 |
|
|
|
15 |
A" |
136 |
130 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10830.5 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 10375.6 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.595 |
|
|
|
2 |
C |
-0.539 |
|
|
|
3 |
O |
-0.382 |
|
|
|
4 |
F |
-0.259 |
|
|
|
5 |
H |
0.193 |
|
|
|
6 |
H |
0.196 |
|
|
|
7 |
H |
0.196 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.409 |
-2.414 |
0.000 |
2.795 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.369 |
-1.360 |
0.000 |
y |
-1.360 |
-24.429 |
0.000 |
z |
0.000 |
0.000 |
-20.915 |
|
Traceless |
| x | y | z |
x |
0.303 |
-1.360 |
0.000 |
y |
-1.360 |
-2.788 |
0.000 |
z |
0.000 |
0.000 |
2.484 |
|
Polar |
3z2-r2 | 4.968 |
x2-y2 | 2.061 |
xy | -1.360 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.447 |
0.041 |
0.000 |
y |
0.041 |
4.225 |
0.000 |
z |
0.000 |
0.000 |
2.640 |
<r2> (average value of r
2) Å
2
<r2> |
68.183 |
(<r2>)1/2 |
8.257 |