Vibrational Frequencies calculated at BLYP/6-31+G**
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' |
3173 |
3156 |
4.41 |
|
|
|
2 |
A' |
3146 |
3130 |
3.06 |
|
|
|
3 |
A' |
3081 |
3065 |
0.24 |
|
|
|
4 |
A' |
1603 |
1594 |
61.12 |
|
|
|
5 |
A' |
1370 |
1362 |
11.99 |
|
|
|
6 |
A' |
1248 |
1241 |
27.94 |
|
|
|
7 |
A' |
989 |
984 |
13.63 |
|
|
|
8 |
A' |
564 |
561 |
31.02 |
|
|
|
9 |
A' |
331 |
330 |
0.10 |
|
|
|
10 |
A" |
936 |
931 |
46.83 |
|
|
|
11 |
A" |
882 |
877 |
24.12 |
|
|
|
12 |
A" |
585 |
582 |
20.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8954.2 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 8906.8 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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.094 |
|
|
|
2 |
C |
-0.224 |
|
|
|
3 |
Br |
-0.130 |
|
|
|
4 |
H |
0.155 |
|
|
|
5 |
H |
0.144 |
|
|
|
6 |
H |
0.149 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.236 |
-1.444 |
0.000 |
1.464 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.666 |
-0.559 |
0.000 |
y |
-0.559 |
-27.604 |
0.000 |
z |
0.000 |
0.000 |
-33.692 |
|
Traceless |
| x | y | z |
x |
0.982 |
-0.559 |
0.000 |
y |
-0.559 |
4.074 |
0.000 |
z |
0.000 |
0.000 |
-5.057 |
|
Polar |
3z2-r2 | -10.114 |
x2-y2 | -2.061 |
xy | -0.559 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.950 |
0.679 |
0.000 |
y |
0.679 |
9.690 |
0.001 |
z |
0.000 |
0.001 |
4.656 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |