Vibrational Frequencies calculated at B3LYP/CEP-121G
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' |
3224 |
3142 |
10.90 |
|
|
|
2 |
A' |
3196 |
3114 |
5.31 |
|
|
|
3 |
A' |
3109 |
3030 |
0.89 |
|
|
|
4 |
A' |
1621 |
1579 |
55.85 |
|
|
|
5 |
A' |
1406 |
1370 |
12.21 |
|
|
|
6 |
A' |
1268 |
1236 |
40.01 |
|
|
|
7 |
A' |
1019 |
993 |
15.07 |
|
|
|
8 |
A' |
568 |
554 |
29.40 |
|
|
|
9 |
A' |
333 |
325 |
0.39 |
|
|
|
10 |
A" |
969 |
945 |
103.10 |
|
|
|
11 |
A" |
936 |
912 |
8.57 |
|
|
|
12 |
A" |
590 |
575 |
24.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9119.1 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 8886.6 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 B3LYP/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.344 |
|
|
|
2 |
C |
-0.228 |
|
|
|
3 |
Br |
0.076 |
|
|
|
4 |
H |
0.187 |
|
|
|
5 |
H |
0.150 |
|
|
|
6 |
H |
0.159 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.250 |
-1.736 |
0.000 |
1.754 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.659 |
-0.436 |
0.000 |
y |
-0.436 |
-23.467 |
0.000 |
z |
0.000 |
0.000 |
-30.078 |
|
Traceless |
| x | y | z |
x |
1.114 |
-0.436 |
0.000 |
y |
-0.436 |
4.401 |
0.000 |
z |
0.000 |
0.000 |
-5.515 |
|
Polar |
3z2-r2 | -11.031 |
x2-y2 | -2.191 |
xy | -0.436 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.449 |
0.504 |
0.000 |
y |
0.504 |
8.961 |
0.000 |
z |
0.000 |
0.000 |
2.040 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |