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 |
A1 |
3122 |
2987 |
9.66 |
|
|
|
2 |
A1 |
1352 |
1293 |
22.69 |
|
|
|
3 |
A1 |
541 |
518 |
5.04 |
|
|
|
4 |
E |
3236 |
3096 |
1.28 |
|
|
|
4 |
E |
3236 |
3096 |
1.28 |
|
|
|
5 |
E |
1528 |
1462 |
13.94 |
|
|
|
5 |
E |
1528 |
1462 |
13.93 |
|
|
|
6 |
E |
931 |
890 |
11.98 |
|
|
|
6 |
E |
931 |
890 |
11.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8202.0 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 7846.8 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 |
C |
-0.902 |
|
|
|
2 |
I |
0.109 |
|
|
|
3 |
H |
0.264 |
|
|
|
4 |
H |
0.264 |
|
|
|
5 |
H |
0.264 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.778 |
1.778 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.055 |
0.000 |
0.000 |
y |
0.000 |
-36.055 |
0.000 |
z |
0.000 |
0.000 |
-31.108 |
|
Traceless |
| x | y | z |
x |
-2.474 |
0.000 |
0.000 |
y |
0.000 |
-2.474 |
0.000 |
z |
0.000 |
0.000 |
4.948 |
|
Polar |
3z2-r2 | 9.895 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.577 |
0.000 |
0.000 |
y |
0.000 |
2.577 |
0.000 |
z |
0.000 |
0.000 |
6.474 |
<r2> (average value of r
2) Å
2
<r2> |
65.455 |
(<r2>)1/2 |
8.090 |