Vibrational Frequencies calculated at M06-2X/TZVP
| 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' |
3802 |
3597 |
59.14 |
50.00 |
0.30 |
0.46 |
| 2 |
A' |
1437 |
1360 |
52.14 |
5.25 |
0.71 |
0.83 |
| 3 |
A' |
1077 |
1019 |
10.67 |
13.99 |
0.31 |
0.47 |
Unscaled Zero Point Vibrational Energy (zpe) 3157.5 cm
-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 2987.6 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 M06-2X/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.164 |
|
|
|
| 2 |
H |
0.305 |
|
|
|
| 3 |
F |
-0.141 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.899 |
0.946 |
0.000 |
2.122 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-9.001 |
-1.754 |
0.000 |
| y |
-1.754 |
-10.315 |
0.000 |
| z |
0.000 |
0.000 |
-11.234 |
|
| Traceless |
| | x | y | z |
| x |
1.774 |
-1.754 |
0.000 |
| y |
-1.754 |
-0.198 |
0.000 |
| z |
0.000 |
0.000 |
-1.576 |
|
| Polar |
| 3z2-r2 | -3.152 |
| x2-y2 | 1.314 |
| xy | -1.754 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.064 |
-0.146 |
0.000 |
| y |
-0.146 |
1.828 |
0.000 |
| z |
0.000 |
0.000 |
0.734 |
<r2> (average value of r
2) Å
2
| <r2> |
16.325 |
| (<r2>)1/2 |
4.040 |