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' |
3276 |
3134 |
2.15 |
75.01 |
0.58 |
0.73 |
2 |
A' |
3246 |
3105 |
3.92 |
103.13 |
0.32 |
0.49 |
3 |
A' |
3179 |
3042 |
0.16 |
132.93 |
0.20 |
0.34 |
4 |
A' |
1681 |
1609 |
35.39 |
7.71 |
0.11 |
0.20 |
5 |
A' |
1468 |
1404 |
12.71 |
23.41 |
0.45 |
0.62 |
6 |
A' |
1309 |
1252 |
48.51 |
11.03 |
0.30 |
0.46 |
7 |
A' |
1054 |
1008 |
7.57 |
4.44 |
0.69 |
0.81 |
8 |
A' |
563 |
539 |
10.58 |
6.54 |
0.17 |
0.29 |
9 |
A' |
315 |
301 |
0.18 |
7.91 |
0.42 |
0.59 |
10 |
A" |
1013 |
969 |
40.83 |
0.50 |
0.75 |
0.86 |
11 |
A" |
991 |
948 |
40.70 |
0.47 |
0.75 |
0.86 |
12 |
A" |
574 |
549 |
22.79 |
11.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9334.0 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 8929.8 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 |
-0.382 |
|
|
|
2 |
C |
-0.410 |
|
|
|
3 |
I |
0.075 |
|
|
|
4 |
H |
0.255 |
|
|
|
5 |
H |
0.234 |
|
|
|
6 |
H |
0.228 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.117 |
-1.314 |
0.000 |
1.319 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.033 |
-0.692 |
0.000 |
y |
-0.692 |
-34.718 |
0.000 |
z |
0.000 |
0.000 |
-43.224 |
|
Traceless |
| x | y | z |
x |
-0.061 |
-0.692 |
0.000 |
y |
-0.692 |
6.410 |
0.000 |
z |
0.000 |
0.000 |
-6.349 |
|
Polar |
3z2-r2 | -12.698 |
x2-y2 | -4.314 |
xy | -0.692 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.812 |
0.575 |
0.000 |
y |
0.575 |
10.225 |
0.000 |
z |
0.000 |
0.000 |
3.795 |
<r2> (average value of r
2) Å
2
<r2> |
118.054 |
(<r2>)1/2 |
10.865 |