Vibrational Frequencies calculated at B1B95/6-311G*
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' |
3271 |
3135 |
10.27 |
|
|
|
2 |
A' |
3237 |
3103 |
3.87 |
|
|
|
3 |
A' |
1756 |
1684 |
65.61 |
|
|
|
4 |
A' |
1371 |
1314 |
27.12 |
|
|
|
5 |
A' |
1274 |
1222 |
39.40 |
|
|
|
6 |
A' |
1102 |
1056 |
100.99 |
|
|
|
7 |
A' |
828 |
794 |
20.63 |
|
|
|
8 |
A' |
670 |
643 |
24.05 |
|
|
|
9 |
A' |
195 |
187 |
1.38 |
|
|
|
10 |
A" |
897 |
860 |
0.04 |
|
|
|
11 |
A" |
759 |
728 |
52.02 |
|
|
|
12 |
A" |
465 |
446 |
11.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7912.5 cm
-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 7584.9 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 B1B95/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.401 |
|
|
|
2 |
C |
0.105 |
|
|
|
3 |
Cl |
-0.014 |
|
|
|
4 |
F |
-0.192 |
|
|
|
5 |
H |
0.274 |
|
|
|
6 |
H |
0.228 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.052 |
2.039 |
0.000 |
2.295 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.166 |
2.418 |
0.000 |
y |
2.418 |
-27.223 |
0.000 |
z |
0.000 |
0.000 |
-30.646 |
|
Traceless |
| x | y | z |
x |
0.768 |
2.418 |
0.000 |
y |
2.418 |
2.183 |
0.000 |
z |
0.000 |
0.000 |
-2.951 |
|
Polar |
3z2-r2 | -5.902 |
x2-y2 | -0.944 |
xy | 2.418 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.941 |
0.513 |
0.000 |
y |
0.513 |
4.355 |
0.000 |
z |
0.000 |
0.000 |
2.347 |
<r2> (average value of r
2) Å
2
<r2> |
103.217 |
(<r2>)1/2 |
10.160 |