Vibrational Frequencies calculated at HF/CEP-121G*
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' |
3701 |
3344 |
1.03 |
|
|
|
2 |
A' |
1823 |
1647 |
40.99 |
|
|
|
3 |
A' |
1402 |
1266 |
92.00 |
|
|
|
4 |
A' |
1118 |
1010 |
68.86 |
|
|
|
5 |
A" |
3799 |
3432 |
1.07 |
|
|
|
6 |
A" |
1498 |
1354 |
2.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6670.4 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 6026.0 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/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.361 |
|
|
|
2 |
F |
-0.322 |
|
|
|
3 |
H |
0.342 |
|
|
|
4 |
H |
0.342 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.002 |
1.703 |
0.000 |
2.629 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.785 |
2.023 |
0.000 |
y |
2.023 |
-11.478 |
0.000 |
z |
0.000 |
0.000 |
-9.563 |
|
Traceless |
| x | y | z |
x |
-1.264 |
2.023 |
0.000 |
y |
2.023 |
-0.804 |
0.000 |
z |
0.000 |
0.000 |
2.068 |
|
Polar |
3z2-r2 | 4.136 |
x2-y2 | -0.307 |
xy | 2.023 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.202 |
0.183 |
0.000 |
y |
0.183 |
1.913 |
0.000 |
z |
0.000 |
0.000 |
1.483 |
<r2> (average value of r
2) Å
2
<r2> |
16.141 |
(<r2>)1/2 |
4.018 |