Vibrational Frequencies calculated at wB97X-D/Def2TZVPP
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' |
3153 |
3012 |
21.87 |
58.99 |
0.46 |
0.63 |
2 |
A' |
3134 |
2994 |
35.11 |
89.71 |
0.70 |
0.82 |
3 |
A' |
3108 |
2969 |
0.66 |
128.51 |
0.45 |
0.62 |
4 |
A' |
3055 |
2919 |
19.60 |
304.76 |
0.01 |
0.02 |
5 |
A' |
1513 |
1445 |
8.77 |
0.85 |
0.75 |
0.85 |
6 |
A' |
1498 |
1431 |
9.10 |
9.92 |
0.74 |
0.85 |
7 |
A' |
1431 |
1366 |
7.34 |
0.57 |
0.75 |
0.85 |
8 |
A' |
1301 |
1242 |
30.22 |
5.21 |
0.71 |
0.83 |
9 |
A' |
1195 |
1142 |
15.75 |
1.06 |
0.50 |
0.67 |
10 |
A' |
1092 |
1043 |
14.68 |
3.48 |
0.39 |
0.56 |
11 |
A' |
909 |
869 |
10.18 |
7.30 |
0.49 |
0.66 |
12 |
A' |
647 |
618 |
26.03 |
13.80 |
0.24 |
0.38 |
13 |
A' |
430 |
411 |
1.78 |
1.16 |
0.11 |
0.20 |
14 |
A' |
344 |
329 |
1.55 |
1.28 |
0.58 |
0.74 |
15 |
A' |
274 |
262 |
0.13 |
0.05 |
0.72 |
0.84 |
16 |
A" |
3149 |
3008 |
12.36 |
39.97 |
0.75 |
0.86 |
17 |
A" |
3126 |
2986 |
1.11 |
11.80 |
0.75 |
0.86 |
18 |
A" |
3052 |
2915 |
12.32 |
2.48 |
0.75 |
0.86 |
19 |
A" |
1492 |
1425 |
0.36 |
10.11 |
0.75 |
0.86 |
20 |
A" |
1487 |
1420 |
2.80 |
3.28 |
0.75 |
0.86 |
21 |
A" |
1418 |
1354 |
13.02 |
0.27 |
0.75 |
0.86 |
22 |
A" |
1370 |
1309 |
0.46 |
2.46 |
0.75 |
0.86 |
23 |
A" |
1160 |
1108 |
2.85 |
2.72 |
0.75 |
0.86 |
24 |
A" |
963 |
920 |
0.14 |
1.16 |
0.75 |
0.86 |
25 |
A" |
951 |
909 |
1.18 |
0.13 |
0.75 |
0.86 |
26 |
A" |
328 |
314 |
1.60 |
1.28 |
0.75 |
0.86 |
27 |
A" |
243 |
232 |
0.02 |
0.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 20911.6 cm
-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 19974.8 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 wB97X-D/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.178 |
|
|
|
2 |
C |
0.043 |
|
|
|
3 |
C |
-0.227 |
|
|
|
4 |
C |
-0.227 |
|
|
|
5 |
H |
0.079 |
|
|
|
6 |
H |
0.075 |
|
|
|
7 |
H |
0.075 |
|
|
|
8 |
H |
0.096 |
|
|
|
9 |
H |
0.096 |
|
|
|
10 |
H |
0.084 |
|
|
|
11 |
H |
0.084 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.700 |
-1.421 |
0.000 |
2.215 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.737 |
0.686 |
0.000 |
y |
0.686 |
-33.723 |
0.000 |
z |
0.000 |
0.000 |
-32.498 |
|
Traceless |
| x | y | z |
x |
0.373 |
0.686 |
0.000 |
y |
0.686 |
-1.106 |
0.000 |
z |
0.000 |
0.000 |
0.732 |
|
Polar |
3z2-r2 | 1.465 |
x2-y2 | 0.986 |
xy | 0.686 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.396 |
-1.126 |
0.000 |
y |
-1.126 |
7.545 |
0.000 |
z |
0.000 |
0.000 |
7.246 |
<r2> (average value of r
2) Å
2
<r2> |
119.340 |
(<r2>)1/2 |
10.924 |