Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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 |
3089 |
3049 |
1.00 |
75.67 |
0.22 |
0.36 |
2 |
A |
1292 |
1275 |
9.16 |
3.59 |
0.52 |
0.68 |
3 |
A |
1183 |
1168 |
57.80 |
2.21 |
0.27 |
0.43 |
4 |
A |
1038 |
1025 |
193.37 |
1.64 |
0.73 |
0.84 |
5 |
A |
715 |
706 |
195.17 |
2.94 |
0.42 |
0.59 |
6 |
A |
616 |
608 |
90.66 |
13.76 |
0.09 |
0.17 |
7 |
A |
413 |
407 |
0.64 |
5.53 |
0.14 |
0.24 |
8 |
A |
297 |
293 |
1.40 |
3.60 |
0.35 |
0.52 |
9 |
A |
215 |
212 |
0.22 |
4.27 |
0.37 |
0.54 |
Unscaled Zero Point Vibrational Energy (zpe) 4428.5 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 4371.0 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.226 |
|
|
|
2 |
Br |
-0.037 |
|
|
|
3 |
Cl |
-0.159 |
|
|
|
4 |
F |
-0.218 |
|
|
|
5 |
H |
0.188 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.165 |
0.000 |
1.168 |
1.180 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.476 |
-0.036 |
1.042 |
y |
-0.036 |
-42.949 |
1.403 |
z |
1.042 |
1.403 |
-40.277 |
|
Traceless |
| x | y | z |
x |
0.137 |
-0.036 |
1.042 |
y |
-0.036 |
-2.072 |
1.403 |
z |
1.042 |
1.403 |
1.935 |
|
Polar |
3z2-r2 | 3.871 |
x2-y2 | 1.473 |
xy | -0.036 |
xz | 1.042 |
yz | 1.403 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.039 |
-0.227 |
0.045 |
y |
-0.227 |
7.152 |
0.150 |
z |
0.045 |
0.150 |
6.286 |
<r2> (average value of r
2) Å
2
<r2> |
183.195 |
(<r2>)1/2 |
13.535 |