Vibrational Frequencies calculated at B1B95/3-21G
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' |
3252 |
3112 |
4.20 |
|
|
|
2 |
A' |
1644 |
1573 |
24.52 |
|
|
|
3 |
A' |
1206 |
1153 |
68.69 |
|
|
|
4 |
A' |
963 |
921 |
6.76 |
|
|
|
5 |
A" |
3378 |
3231 |
3.96 |
|
|
|
6 |
A" |
1267 |
1212 |
1.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5854.9 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 5601.4 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 B1B95/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.384 |
|
|
|
2 |
F |
-0.228 |
|
|
|
3 |
H |
0.306 |
|
|
|
4 |
H |
0.306 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.193 |
1.439 |
0.000 |
2.623 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.210 |
2.067 |
0.000 |
y |
2.067 |
-11.012 |
0.000 |
z |
0.000 |
0.000 |
-9.340 |
|
Traceless |
| x | y | z |
x |
-1.034 |
2.067 |
0.000 |
y |
2.067 |
-0.737 |
0.000 |
z |
0.000 |
0.000 |
1.770 |
|
Polar |
3z2-r2 | 3.541 |
x2-y2 | -0.198 |
xy | 2.067 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.728 |
0.284 |
0.000 |
y |
0.284 |
1.674 |
0.000 |
z |
0.000 |
0.000 |
1.283 |
<r2> (average value of r
2) Å
2
<r2> |
19.024 |
(<r2>)1/2 |
4.362 |