Vibrational Frequencies calculated at PBEPBEultrafine/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' |
3079 |
3060 |
19.34 |
67.33 |
0.51 |
0.68 |
2 |
A' |
3055 |
3036 |
33.33 |
101.50 |
0.73 |
0.84 |
3 |
A' |
3020 |
3002 |
2.30 |
133.96 |
0.36 |
0.53 |
4 |
A' |
2973 |
2955 |
22.24 |
379.83 |
0.01 |
0.03 |
5 |
A' |
1431 |
1423 |
7.15 |
0.81 |
0.74 |
0.85 |
6 |
A' |
1414 |
1405 |
9.19 |
6.90 |
0.73 |
0.85 |
7 |
A' |
1345 |
1337 |
7.58 |
1.33 |
0.38 |
0.55 |
8 |
A' |
1217 |
1210 |
27.33 |
5.80 |
0.54 |
0.70 |
9 |
A' |
1133 |
1126 |
20.19 |
2.39 |
0.72 |
0.84 |
10 |
A' |
1025 |
1019 |
15.08 |
4.78 |
0.21 |
0.35 |
11 |
A' |
877 |
871 |
10.39 |
6.30 |
0.50 |
0.67 |
12 |
A' |
596 |
592 |
29.22 |
17.01 |
0.18 |
0.30 |
13 |
A' |
410 |
408 |
2.17 |
1.79 |
0.07 |
0.13 |
14 |
A' |
329 |
327 |
2.34 |
1.77 |
0.46 |
0.63 |
15 |
A' |
258 |
256 |
0.18 |
0.05 |
0.47 |
0.64 |
16 |
A" |
3076 |
3057 |
11.59 |
41.02 |
0.75 |
0.86 |
17 |
A" |
3048 |
3029 |
1.61 |
16.33 |
0.75 |
0.86 |
18 |
A" |
2968 |
2950 |
11.71 |
8.29 |
0.75 |
0.86 |
19 |
A" |
1408 |
1399 |
0.10 |
8.27 |
0.75 |
0.86 |
20 |
A" |
1400 |
1392 |
1.67 |
2.24 |
0.75 |
0.86 |
21 |
A" |
1335 |
1327 |
16.65 |
0.25 |
0.75 |
0.86 |
22 |
A" |
1293 |
1285 |
0.50 |
2.05 |
0.75 |
0.86 |
23 |
A" |
1123 |
1116 |
3.15 |
2.15 |
0.75 |
0.86 |
24 |
A" |
910 |
905 |
0.14 |
0.38 |
0.75 |
0.86 |
25 |
A" |
897 |
892 |
1.06 |
0.25 |
0.75 |
0.86 |
26 |
A" |
314 |
312 |
1.60 |
1.16 |
0.75 |
0.86 |
27 |
A" |
228 |
226 |
0.04 |
0.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 20080.0 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 19957.6 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 PBEPBEultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.159 |
|
|
|
2 |
C |
-0.279 |
|
|
|
3 |
C |
0.861 |
|
|
|
4 |
C |
0.861 |
|
|
|
5 |
H |
-0.300 |
|
|
|
6 |
H |
-0.163 |
|
|
|
7 |
H |
-0.163 |
|
|
|
8 |
H |
-0.196 |
|
|
|
9 |
H |
-0.196 |
|
|
|
10 |
H |
-0.133 |
|
|
|
11 |
H |
-0.133 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.768 |
-1.475 |
0.000 |
2.303 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.410 |
0.681 |
0.000 |
y |
0.681 |
-34.374 |
0.000 |
z |
0.000 |
0.000 |
-33.056 |
|
Traceless |
| x | y | z |
x |
0.305 |
0.681 |
0.000 |
y |
0.681 |
-1.141 |
0.000 |
z |
0.000 |
0.000 |
0.835 |
|
Polar |
3z2-r2 | 1.671 |
x2-y2 | 0.964 |
xy | 0.681 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.385 |
-1.205 |
0.000 |
y |
-1.205 |
8.666 |
0.000 |
z |
0.000 |
0.000 |
8.439 |
<r2> (average value of r
2) Å
2
<r2> |
121.915 |
(<r2>)1/2 |
11.042 |