Vibrational Frequencies calculated at HF/SDD
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' |
4165 |
3750 |
115.53 |
|
|
|
2 |
A' |
4036 |
3634 |
12.16 |
|
|
|
3 |
A' |
3932 |
3541 |
263.35 |
|
|
|
4 |
A' |
1760 |
1585 |
187.53 |
|
|
|
5 |
A' |
1737 |
1564 |
151.24 |
|
|
|
6 |
A' |
424 |
382 |
320.03 |
|
|
|
7 |
A' |
217 |
196 |
361.61 |
|
|
|
8 |
A' |
205 |
184 |
15.47 |
|
|
|
9 |
A" |
4198 |
3780 |
118.49 |
|
|
|
10 |
A" |
774 |
697 |
396.61 |
|
|
|
11 |
A" |
194 |
175 |
130.65 |
|
|
|
12 |
A" |
139 |
125 |
93.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10890.4 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 9805.7 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/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.472 |
|
|
|
2 |
O |
-0.856 |
|
|
|
3 |
O |
-0.842 |
|
|
|
4 |
H |
0.376 |
|
|
|
5 |
H |
0.425 |
|
|
|
6 |
H |
0.425 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.016 |
-4.297 |
0.000 |
4.416 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.565 |
6.001 |
0.000 |
y |
6.001 |
-9.299 |
0.000 |
z |
0.000 |
0.000 |
-11.160 |
|
Traceless |
| x | y | z |
x |
-2.336 |
6.001 |
0.000 |
y |
6.001 |
2.564 |
0.000 |
z |
0.000 |
0.000 |
-0.228 |
|
Polar |
3z2-r2 | -0.455 |
x2-y2 | -3.267 |
xy | 6.001 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.039 |
0.350 |
0.000 |
y |
0.350 |
1.688 |
0.000 |
z |
0.000 |
0.000 |
1.211 |
<r2> (average value of r
2) Å
2
<r2> |
51.626 |
(<r2>)1/2 |
7.185 |