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 |
3187 |
3049 |
2.10 |
81.89 |
0.28 |
0.44 |
2 |
A |
1335 |
1278 |
9.12 |
7.49 |
0.75 |
0.86 |
3 |
A |
1236 |
1182 |
83.45 |
6.73 |
0.45 |
0.62 |
4 |
A |
1103 |
1055 |
119.66 |
2.34 |
0.69 |
0.82 |
5 |
A |
717 |
686 |
211.30 |
5.54 |
0.75 |
0.85 |
6 |
A |
597 |
571 |
40.92 |
16.82 |
0.16 |
0.28 |
7 |
A |
387 |
370 |
1.02 |
4.81 |
0.31 |
0.47 |
8 |
A |
256 |
245 |
0.30 |
4.40 |
0.43 |
0.61 |
9 |
A |
190 |
181 |
0.06 |
6.02 |
0.48 |
0.65 |
Unscaled Zero Point Vibrational Energy (zpe) 4504.0 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 4309.0 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 |
-0.164 |
|
|
|
2 |
H |
0.298 |
|
|
|
3 |
F |
-0.257 |
|
|
|
4 |
Cl |
0.026 |
|
|
|
5 |
I |
0.098 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.452 |
-0.150 |
1.321 |
1.404 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-50.671 |
0.304 |
2.229 |
y |
0.304 |
-53.382 |
1.474 |
z |
2.229 |
1.474 |
-50.159 |
|
Traceless |
| x | y | z |
x |
1.099 |
0.304 |
2.229 |
y |
0.304 |
-2.967 |
1.474 |
z |
2.229 |
1.474 |
1.868 |
|
Polar |
3z2-r2 | 3.735 |
x2-y2 | 2.711 |
xy | 0.304 |
xz | 2.229 |
yz | 1.474 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.592 |
-0.380 |
0.123 |
y |
-0.380 |
5.886 |
0.263 |
z |
0.123 |
0.263 |
4.951 |
<r2> (average value of r
2) Å
2
<r2> |
232.666 |
(<r2>)1/2 |
15.253 |