Vibrational Frequencies calculated at HF/LANL2DZ
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' |
3721 |
3349 |
0.84 |
|
|
|
2 |
A' |
1784 |
1605 |
40.76 |
|
|
|
3 |
A' |
1255 |
1130 |
133.15 |
|
|
|
4 |
A' |
1017 |
915 |
46.07 |
|
|
|
5 |
A" |
3865 |
3478 |
10.32 |
|
|
|
6 |
A" |
1412 |
1271 |
1.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6527.4 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 5874.0 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/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.317 |
|
|
|
2 |
F |
-0.332 |
|
|
|
3 |
H |
0.325 |
|
|
|
4 |
H |
0.325 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.232 |
2.156 |
0.000 |
3.103 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.087 |
2.129 |
0.000 |
y |
2.129 |
-11.655 |
0.000 |
z |
0.000 |
0.000 |
-9.388 |
|
Traceless |
| x | y | z |
x |
-1.565 |
2.129 |
0.000 |
y |
2.129 |
-0.918 |
0.000 |
z |
0.000 |
0.000 |
2.483 |
|
Polar |
3z2-r2 | 4.966 |
x2-y2 | -0.432 |
xy | 2.129 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.755 |
0.241 |
0.000 |
y |
0.241 |
1.960 |
0.000 |
z |
0.000 |
0.000 |
1.316 |
<r2> (average value of r
2) Å
2
<r2> |
18.744 |
(<r2>)1/2 |
4.329 |