Vibrational Frequencies calculated at B2PLYP/aug-cc-pVDZ
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' |
3273 |
3273 |
4.68 |
|
|
|
2 |
A' |
3248 |
3248 |
8.39 |
|
|
|
3 |
A' |
1710 |
1710 |
59.98 |
|
|
|
4 |
A' |
1343 |
1343 |
22.01 |
|
|
|
5 |
A' |
1240 |
1240 |
31.46 |
|
|
|
6 |
A' |
1058 |
1058 |
95.14 |
|
|
|
7 |
A' |
807 |
807 |
19.08 |
|
|
|
8 |
A' |
654 |
654 |
23.42 |
|
|
|
9 |
A' |
195 |
195 |
1.45 |
|
|
|
10 |
A" |
876 |
876 |
0.47 |
|
|
|
11 |
A" |
751 |
751 |
45.97 |
|
|
|
12 |
A" |
452 |
452 |
6.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7803.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7803.5 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 B2PLYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.055 |
|
|
|
2 |
C |
1.362 |
|
|
|
3 |
Cl |
-0.144 |
|
|
|
4 |
F |
-0.432 |
|
|
|
5 |
H |
-0.427 |
|
|
|
6 |
H |
-0.303 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.831 |
2.056 |
0.000 |
2.218 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.753 |
2.542 |
0.000 |
y |
2.542 |
-27.906 |
0.000 |
z |
0.000 |
0.000 |
-31.080 |
|
Traceless |
| x | y | z |
x |
0.741 |
2.542 |
0.000 |
y |
2.542 |
2.010 |
0.000 |
z |
0.000 |
0.000 |
-2.751 |
|
Polar |
3z2-r2 | -5.502 |
x2-y2 | -0.847 |
xy | 2.542 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.105 |
0.307 |
0.000 |
y |
0.307 |
5.692 |
0.000 |
z |
0.000 |
0.000 |
4.365 |
<r2> (average value of r
2) Å
2
<r2> |
105.354 |
(<r2>)1/2 |
10.264 |