Vibrational Frequencies calculated at B97D3/3-21G
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' |
3042 |
2991 |
25.23 |
|
|
|
2 |
A' |
1519 |
1493 |
0.41 |
|
|
|
3 |
A' |
1321 |
1299 |
51.98 |
|
|
|
4 |
A' |
1068 |
1049 |
141.85 |
|
|
|
5 |
A' |
575 |
565 |
65.98 |
|
|
|
6 |
A' |
274 |
269 |
1.50 |
|
|
|
7 |
A" |
3124 |
3071 |
26.40 |
|
|
|
8 |
A" |
1220 |
1199 |
1.11 |
|
|
|
9 |
A" |
914 |
899 |
0.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6528.2 cm
-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 6417.3 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 B97D3/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.262 |
|
|
|
2 |
F |
-0.246 |
|
|
|
3 |
Br |
0.008 |
|
|
|
4 |
H |
0.250 |
|
|
|
5 |
H |
0.250 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.797 |
-0.864 |
0.000 |
1.994 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.575 |
-2.997 |
0.000 |
y |
-2.997 |
-29.509 |
0.000 |
z |
0.000 |
0.000 |
-28.690 |
|
Traceless |
| x | y | z |
x |
0.524 |
-2.997 |
0.000 |
y |
-2.997 |
-0.877 |
0.000 |
z |
0.000 |
0.000 |
0.352 |
|
Polar |
3z2-r2 | 0.705 |
x2-y2 | 0.934 |
xy | -2.997 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.255 |
-0.565 |
0.000 |
y |
-0.565 |
5.435 |
0.000 |
z |
0.000 |
0.000 |
1.992 |
<r2> (average value of r
2) Å
2
<r2> |
97.115 |
(<r2>)1/2 |
9.855 |