Vibrational Frequencies calculated at B1B95/LANL2DZ
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 |
3250 |
3250 |
5.63 |
|
|
|
2 |
A |
3247 |
3247 |
5.66 |
|
|
|
3 |
A |
3103 |
3103 |
18.10 |
|
|
|
4 |
A |
1487 |
1487 |
13.42 |
|
|
|
4 |
A |
1487 |
1487 |
13.46 |
|
|
|
5 |
A |
1286 |
1286 |
9.74 |
|
|
|
5 |
A |
918 |
918 |
16.10 |
|
|
|
6 |
A |
916 |
916 |
16.03 |
|
|
|
6 |
A |
2195i |
2195i |
3.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6749.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6749.6 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 B1B95/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.897 |
|
|
|
2 |
I |
0.063 |
|
|
|
3 |
H |
0.278 |
|
|
|
4 |
H |
0.278 |
|
|
|
5 |
H |
0.278 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.818 |
-0.000 |
0.000 |
1.818 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.573 |
-0.001 |
0.001 |
y |
-0.001 |
-28.095 |
-0.000 |
z |
0.001 |
-0.000 |
-28.098 |
|
Traceless |
| x | y | z |
x |
5.524 |
-0.001 |
0.001 |
y |
-0.001 |
-2.760 |
-0.000 |
z |
0.001 |
-0.000 |
-2.764 |
|
Polar |
3z2-r2 | -5.528 |
x2-y2 | 5.523 |
xy | -0.001 |
xz | 0.001 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.101 |
-0.000 |
0.000 |
y |
-0.000 |
1.857 |
0.000 |
z |
0.000 |
0.000 |
1.857 |
<r2> (average value of r
2) Å
2
<r2> |
55.015 |
(<r2>)1/2 |
7.417 |