Vibrational Frequencies calculated at HF/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' |
3727 |
3364 |
3.84 |
|
|
|
2 |
A' |
1449 |
1308 |
61.06 |
|
|
|
3 |
A' |
1194 |
1078 |
37.96 |
|
|
|
4 |
A' |
581 |
524 |
3.81 |
|
|
|
5 |
A" |
1648 |
1487 |
14.58 |
|
|
|
6 |
A" |
1163 |
1050 |
170.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4880.5 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 4405.2 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 HF/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.315 |
|
|
|
2 |
H |
0.320 |
|
|
|
3 |
F |
-0.317 |
|
|
|
4 |
F |
-0.317 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.725 |
1.213 |
0.000 |
2.109 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.065 |
-1.879 |
0.000 |
y |
-1.879 |
-14.800 |
0.000 |
z |
0.000 |
0.000 |
-16.830 |
|
Traceless |
| x | y | z |
x |
1.750 |
-1.879 |
0.000 |
y |
-1.879 |
0.647 |
0.000 |
z |
0.000 |
0.000 |
-2.397 |
|
Polar |
3z2-r2 | -4.794 |
x2-y2 | 0.736 |
xy | -1.879 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.278 |
-0.240 |
0.000 |
y |
-0.240 |
1.472 |
0.000 |
z |
0.000 |
0.000 |
2.043 |
<r2> (average value of r
2) Å
2
<r2> |
35.132 |
(<r2>)1/2 |
5.927 |