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 |
3524 |
3365 |
95.73 |
|
|
|
2 |
A |
1515 |
1447 |
240.00 |
|
|
|
3 |
A |
1268 |
1211 |
173.44 |
|
|
|
4 |
A |
1109 |
1059 |
57.74 |
|
|
|
5 |
A |
941 |
899 |
323.36 |
|
|
|
6 |
A |
861 |
822 |
108.34 |
|
|
|
7 |
A |
526 |
502 |
41.60 |
|
|
|
8 |
A |
512 |
489 |
36.39 |
|
|
|
9 |
A |
497 |
475 |
39.47 |
|
|
|
10 |
A |
400 |
382 |
33.52 |
|
|
|
11 |
A |
357 |
341 |
0.33 |
|
|
|
12 |
A |
243 |
232 |
129.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5876.9 cm
-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 5611.8 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 |
O |
-0.574 |
|
|
|
2 |
H |
0.421 |
|
|
|
3 |
S |
1.259 |
|
|
|
4 |
F |
-0.261 |
|
|
|
5 |
O |
-0.439 |
|
|
|
6 |
O |
-0.406 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.978 |
0.253 |
0.886 |
3.118 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.743 |
1.459 |
0.133 |
y |
1.459 |
-37.359 |
1.028 |
z |
0.133 |
1.028 |
-34.403 |
|
Traceless |
| x | y | z |
x |
8.138 |
1.459 |
0.133 |
y |
1.459 |
-6.286 |
1.028 |
z |
0.133 |
1.028 |
-1.852 |
|
Polar |
3z2-r2 | -3.704 |
x2-y2 | 9.616 |
xy | 1.459 |
xz | 0.133 |
yz | 1.028 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.465 |
-0.337 |
-0.119 |
y |
-0.337 |
3.019 |
-0.138 |
z |
-0.119 |
-0.138 |
2.518 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |