Vibrational Frequencies calculated at PBEPBEultrafine/6-31G**
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' |
3092 |
3049 |
20.28 |
65.91 |
0.59 |
0.74 |
2 |
A' |
3069 |
3027 |
30.99 |
106.21 |
0.75 |
0.86 |
3 |
A' |
3028 |
2987 |
5.33 |
119.75 |
0.40 |
0.58 |
4 |
A' |
2988 |
2947 |
18.39 |
250.19 |
0.02 |
0.04 |
5 |
A' |
1472 |
1452 |
6.99 |
3.30 |
0.72 |
0.84 |
6 |
A' |
1456 |
1436 |
7.28 |
24.91 |
0.74 |
0.85 |
7 |
A' |
1380 |
1361 |
5.93 |
4.61 |
0.48 |
0.65 |
8 |
A' |
1248 |
1231 |
34.82 |
8.31 |
0.74 |
0.85 |
9 |
A' |
1152 |
1136 |
18.93 |
1.37 |
0.74 |
0.85 |
10 |
A' |
1049 |
1035 |
17.40 |
5.88 |
0.52 |
0.69 |
11 |
A' |
878 |
866 |
10.52 |
7.07 |
0.68 |
0.81 |
12 |
A' |
600 |
592 |
30.78 |
15.94 |
0.27 |
0.43 |
13 |
A' |
411 |
405 |
2.52 |
1.34 |
0.19 |
0.32 |
14 |
A' |
329 |
325 |
2.37 |
1.32 |
0.57 |
0.72 |
15 |
A' |
268 |
264 |
0.24 |
0.05 |
0.62 |
0.77 |
16 |
A" |
3089 |
3047 |
10.76 |
42.75 |
0.75 |
0.86 |
17 |
A" |
3064 |
3022 |
2.33 |
15.35 |
0.75 |
0.86 |
18 |
A" |
2984 |
2943 |
10.93 |
3.73 |
0.75 |
0.86 |
19 |
A" |
1449 |
1430 |
0.54 |
24.39 |
0.75 |
0.86 |
20 |
A" |
1442 |
1423 |
1.58 |
8.76 |
0.75 |
0.86 |
21 |
A" |
1366 |
1348 |
12.69 |
7.24 |
0.75 |
0.86 |
22 |
A" |
1318 |
1300 |
2.00 |
2.94 |
0.75 |
0.86 |
23 |
A" |
1127 |
1112 |
3.90 |
4.15 |
0.75 |
0.86 |
24 |
A" |
925 |
912 |
0.15 |
1.98 |
0.75 |
0.86 |
25 |
A" |
914 |
901 |
1.77 |
0.23 |
0.75 |
0.86 |
26 |
A" |
313 |
309 |
1.97 |
1.57 |
0.75 |
0.86 |
27 |
A" |
242 |
238 |
0.07 |
0.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 20326.7 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 20048.2 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.092 |
|
|
|
2 |
C |
-0.216 |
|
|
|
3 |
C |
-0.344 |
|
|
|
4 |
C |
-0.344 |
|
|
|
5 |
H |
0.167 |
|
|
|
6 |
H |
0.129 |
|
|
|
7 |
H |
0.129 |
|
|
|
8 |
H |
0.143 |
|
|
|
9 |
H |
0.143 |
|
|
|
10 |
H |
0.142 |
|
|
|
11 |
H |
0.142 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.759 |
-1.500 |
0.000 |
2.312 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.664 |
0.671 |
0.000 |
y |
0.671 |
-33.470 |
0.000 |
z |
0.000 |
0.000 |
-32.145 |
|
Traceless |
| x | y | z |
x |
0.144 |
0.671 |
0.000 |
y |
0.671 |
-1.066 |
0.000 |
z |
0.000 |
0.000 |
0.922 |
|
Polar |
3z2-r2 | 1.844 |
x2-y2 | 0.806 |
xy | 0.671 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.651 |
-1.264 |
0.000 |
y |
-1.264 |
6.690 |
0.000 |
z |
0.000 |
0.000 |
6.243 |
<r2> (average value of r
2) Å
2
<r2> |
121.268 |
(<r2>)1/2 |
11.012 |