Vibrational Frequencies calculated at BLYP/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' |
3183 |
3159 |
14.57 |
|
|
|
2 |
A' |
1554 |
1542 |
20.97 |
|
|
|
3 |
A' |
1180 |
1171 |
61.66 |
|
|
|
4 |
A' |
800 |
794 |
10.64 |
|
|
|
5 |
A" |
3332 |
3307 |
5.83 |
|
|
|
6 |
A" |
1189 |
1180 |
0.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5619.2 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 5576.5 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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.327 |
|
|
|
2 |
F |
-0.260 |
|
|
|
3 |
H |
0.294 |
|
|
|
4 |
H |
0.294 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.230 |
1.573 |
0.000 |
2.729 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.724 |
2.139 |
0.000 |
y |
2.139 |
-11.380 |
0.000 |
z |
0.000 |
0.000 |
-9.655 |
|
Traceless |
| x | y | z |
x |
-1.207 |
2.139 |
0.000 |
y |
2.139 |
-0.691 |
0.000 |
z |
0.000 |
0.000 |
1.898 |
|
Polar |
3z2-r2 | 3.795 |
x2-y2 | -0.344 |
xy | 2.139 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.923 |
0.275 |
0.000 |
y |
0.275 |
1.969 |
0.000 |
z |
0.000 |
0.000 |
1.463 |
<r2> (average value of r
2) Å
2
<r2> |
19.882 |
(<r2>)1/2 |
4.459 |