Vibrational Frequencies calculated at PBEPBE/TZVP
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' |
3054 |
3020 |
9.12 |
|
|
|
2 |
A' |
3041 |
3007 |
8.27 |
|
|
|
3 |
A' |
1350 |
1335 |
26.79 |
|
|
|
4 |
A' |
1212 |
1198 |
0.41 |
|
|
|
5 |
A' |
1075 |
1063 |
124.84 |
|
|
|
6 |
A' |
1028 |
1016 |
30.18 |
|
|
|
7 |
A' |
762 |
754 |
32.31 |
|
|
|
8 |
A' |
552 |
546 |
6.36 |
|
|
|
9 |
A' |
385 |
380 |
15.65 |
|
|
|
10 |
A' |
330 |
327 |
9.91 |
|
|
|
11 |
A' |
240 |
238 |
0.34 |
|
|
|
12 |
A" |
1315 |
1300 |
4.86 |
|
|
|
13 |
A" |
1197 |
1184 |
14.51 |
|
|
|
14 |
A" |
1043 |
1031 |
174.25 |
|
|
|
15 |
A" |
758 |
749 |
149.28 |
|
|
|
16 |
A" |
375 |
371 |
2.89 |
|
|
|
17 |
A" |
176 |
174 |
1.23 |
|
|
|
18 |
A" |
72 |
71 |
0.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8982.9 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 8882.3 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 PBEPBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.177 |
|
|
|
2 |
C |
0.158 |
|
|
|
3 |
H |
0.225 |
|
|
|
4 |
H |
0.133 |
|
|
|
5 |
Cl |
-0.026 |
|
|
|
6 |
Cl |
-0.026 |
|
|
|
7 |
F |
-0.143 |
|
|
|
8 |
F |
-0.143 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.045 |
-0.349 |
0.000 |
0.352 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.137 |
-1.015 |
0.000 |
y |
-1.015 |
-51.366 |
0.000 |
z |
0.000 |
0.000 |
-49.838 |
|
Traceless |
| x | y | z |
x |
6.465 |
-1.015 |
0.000 |
y |
-1.015 |
-4.378 |
0.000 |
z |
0.000 |
0.000 |
-2.087 |
|
Polar |
3z2-r2 | -4.174 |
x2-y2 | 7.228 |
xy | -1.015 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.439 |
0.138 |
0.000 |
y |
0.138 |
6.991 |
0.000 |
z |
0.000 |
0.000 |
8.892 |
<r2> (average value of r
2) Å
2
<r2> |
247.069 |
(<r2>)1/2 |
15.718 |