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 |
3197 |
3059 |
4.61 |
78.64 |
0.27 |
0.43 |
2 |
A |
1343 |
1285 |
12.97 |
7.98 |
0.75 |
0.86 |
3 |
A |
1267 |
1212 |
60.33 |
6.35 |
0.73 |
0.84 |
4 |
A |
1119 |
1070 |
124.87 |
1.64 |
0.66 |
0.80 |
5 |
A |
730 |
698 |
230.60 |
5.18 |
0.64 |
0.78 |
6 |
A |
670 |
641 |
38.71 |
10.98 |
0.12 |
0.21 |
7 |
A |
399 |
382 |
1.75 |
5.31 |
0.30 |
0.46 |
8 |
A |
297 |
284 |
0.25 |
3.09 |
0.63 |
0.77 |
9 |
A |
225 |
215 |
0.18 |
5.01 |
0.54 |
0.70 |
Unscaled Zero Point Vibrational Energy (zpe) 4622.8 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 4422.6 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 B1B95/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.073 |
|
|
|
2 |
Br |
0.006 |
|
|
|
3 |
Cl |
0.027 |
|
|
|
4 |
F |
-0.259 |
|
|
|
5 |
H |
0.299 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.380 |
-0.114 |
1.410 |
1.464 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.081 |
0.210 |
1.276 |
y |
0.210 |
-42.748 |
1.429 |
z |
1.276 |
1.429 |
-39.507 |
|
Traceless |
| x | y | z |
x |
0.047 |
0.210 |
1.276 |
y |
0.210 |
-2.454 |
1.429 |
z |
1.276 |
1.429 |
2.407 |
|
Polar |
3z2-r2 | 4.814 |
x2-y2 | 1.667 |
xy | 0.210 |
xz | 1.276 |
yz | 1.429 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.023 |
-0.302 |
0.052 |
y |
-0.302 |
4.474 |
0.287 |
z |
0.052 |
0.287 |
3.544 |
<r2> (average value of r
2) Å
2
<r2> |
179.554 |
(<r2>)1/2 |
13.400 |