Vibrational Frequencies calculated at B1B95/cc-pVDZ
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 |
3748 |
3603 |
145.29 |
|
|
|
2 |
A |
1443 |
1387 |
254.61 |
|
|
|
3 |
A |
1203 |
1156 |
188.63 |
|
|
|
4 |
A |
1147 |
1102 |
68.24 |
|
|
|
5 |
A |
868 |
834 |
253.25 |
|
|
|
6 |
A |
800 |
769 |
134.21 |
|
|
|
7 |
A |
508 |
488 |
37.44 |
|
|
|
8 |
A |
496 |
477 |
24.05 |
|
|
|
9 |
A |
471 |
453 |
32.49 |
|
|
|
10 |
A |
386 |
371 |
32.17 |
|
|
|
11 |
A |
341 |
328 |
0.46 |
|
|
|
12 |
A |
262 |
251 |
69.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5835.5 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 5609.1 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.279 |
|
|
|
2 |
H |
0.207 |
|
|
|
3 |
S |
1.083 |
|
|
|
4 |
F |
-0.260 |
|
|
|
5 |
O |
-0.391 |
|
|
|
6 |
O |
-0.361 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.611 |
-0.000 |
0.674 |
2.696 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.182 |
1.601 |
-0.441 |
y |
1.601 |
-36.604 |
0.969 |
z |
-0.441 |
0.969 |
-35.086 |
|
Traceless |
| x | y | z |
x |
6.663 |
1.601 |
-0.441 |
y |
1.601 |
-4.471 |
0.969 |
z |
-0.441 |
0.969 |
-2.193 |
|
Polar |
3z2-r2 | -4.385 |
x2-y2 | 7.423 |
xy | 1.601 |
xz | -0.441 |
yz | 0.969 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.994 |
-0.340 |
-0.082 |
y |
-0.340 |
3.625 |
-0.204 |
z |
-0.082 |
-0.204 |
3.233 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |