Vibrational Frequencies calculated at PBEPBE/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' |
3038 |
3020 |
9.52 |
|
|
|
2 |
A' |
3025 |
3008 |
15.33 |
|
|
|
3 |
A' |
1334 |
1326 |
34.34 |
|
|
|
4 |
A' |
1186 |
1179 |
1.12 |
|
|
|
5 |
A' |
1085 |
1079 |
114.96 |
|
|
|
6 |
A' |
1034 |
1028 |
26.53 |
|
|
|
7 |
A' |
761 |
756 |
34.04 |
|
|
|
8 |
A' |
550 |
547 |
6.41 |
|
|
|
9 |
A' |
379 |
377 |
11.85 |
|
|
|
10 |
A' |
327 |
326 |
10.19 |
|
|
|
11 |
A' |
240 |
239 |
0.40 |
|
|
|
12 |
A" |
1297 |
1289 |
12.65 |
|
|
|
13 |
A" |
1165 |
1158 |
14.30 |
|
|
|
14 |
A" |
1084 |
1078 |
155.18 |
|
|
|
15 |
A" |
765 |
760 |
149.47 |
|
|
|
16 |
A" |
375 |
373 |
2.84 |
|
|
|
17 |
A" |
170 |
169 |
1.06 |
|
|
|
18 |
A" |
68 |
68 |
0.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8941.2 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 8889.4 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.214 |
|
|
|
2 |
C |
0.403 |
|
|
|
3 |
H |
0.129 |
|
|
|
4 |
H |
0.039 |
|
|
|
5 |
Cl |
-0.023 |
|
|
|
6 |
Cl |
-0.023 |
|
|
|
7 |
F |
-0.156 |
|
|
|
8 |
F |
-0.156 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.006 |
-0.026 |
0.000 |
0.027 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.661 |
-0.756 |
0.000 |
y |
-0.756 |
-49.761 |
0.000 |
z |
0.000 |
0.000 |
-48.688 |
|
Traceless |
| x | y | z |
x |
5.563 |
-0.756 |
0.000 |
y |
-0.756 |
-3.586 |
0.000 |
z |
0.000 |
0.000 |
-1.977 |
|
Polar |
3z2-r2 | -3.954 |
x2-y2 | 6.100 |
xy | -0.756 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.753 |
0.109 |
0.000 |
y |
0.109 |
6.201 |
0.000 |
z |
0.000 |
0.000 |
8.068 |
<r2> (average value of r
2) Å
2
<r2> |
246.160 |
(<r2>)1/2 |
15.689 |