Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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' |
3105 |
3065 |
3.10 |
|
|
|
2 |
A' |
3006 |
2967 |
3.35 |
|
|
|
3 |
A' |
1451 |
1432 |
4.37 |
|
|
|
4 |
A' |
1381 |
1363 |
13.67 |
|
|
|
5 |
A' |
1128 |
1114 |
89.17 |
|
|
|
6 |
A' |
1088 |
1074 |
61.37 |
|
|
|
7 |
A' |
889 |
877 |
95.88 |
|
|
|
8 |
A' |
561 |
554 |
26.98 |
|
|
|
9 |
A' |
419 |
414 |
1.52 |
|
|
|
10 |
A' |
368 |
363 |
3.09 |
|
|
|
11 |
A' |
250 |
246 |
0.05 |
|
|
|
12 |
A" |
3086 |
3045 |
5.91 |
|
|
|
13 |
A" |
1454 |
1435 |
1.03 |
|
|
|
14 |
A" |
1073 |
1059 |
86.12 |
|
|
|
15 |
A" |
672 |
663 |
194.95 |
|
|
|
16 |
A" |
379 |
374 |
6.79 |
|
|
|
17 |
A" |
289 |
285 |
0.69 |
|
|
|
18 |
A" |
264 |
260 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10430.9 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 10295.3 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.330 |
|
|
|
2 |
C |
-0.097 |
|
|
|
3 |
F |
-0.276 |
|
|
|
4 |
Cl |
-0.209 |
|
|
|
5 |
Cl |
-0.209 |
|
|
|
6 |
H |
0.159 |
|
|
|
7 |
H |
0.152 |
|
|
|
8 |
H |
0.152 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.626 |
1.253 |
0.000 |
2.052 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.479 |
-2.192 |
0.000 |
y |
-2.192 |
-41.504 |
0.000 |
z |
0.000 |
0.000 |
-43.250 |
|
Traceless |
| x | y | z |
x |
-0.102 |
-2.192 |
0.000 |
y |
-2.192 |
1.360 |
0.000 |
z |
0.000 |
0.000 |
-1.258 |
|
Polar |
3z2-r2 | -2.516 |
x2-y2 | -0.975 |
xy | -2.192 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.388 |
-0.390 |
0.000 |
y |
-0.390 |
8.425 |
0.000 |
z |
0.000 |
0.000 |
9.811 |
<r2> (average value of r
2) Å
2
<r2> |
174.083 |
(<r2>)1/2 |
13.194 |