Vibrational Frequencies calculated at wB97X-D/6-31G(2df,p)
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' |
3160 |
3160 |
20.71 |
56.99 |
0.56 |
0.72 |
2 |
A' |
3140 |
3140 |
35.00 |
93.17 |
0.72 |
0.84 |
3 |
A' |
3108 |
3108 |
2.33 |
115.21 |
0.45 |
0.62 |
4 |
A' |
3055 |
3055 |
18.29 |
213.68 |
0.01 |
0.03 |
5 |
A' |
1513 |
1513 |
7.30 |
1.68 |
0.72 |
0.83 |
6 |
A' |
1498 |
1498 |
7.02 |
20.97 |
0.75 |
0.86 |
7 |
A' |
1427 |
1427 |
5.71 |
2.15 |
0.60 |
0.75 |
8 |
A' |
1297 |
1297 |
35.89 |
5.69 |
0.71 |
0.83 |
9 |
A' |
1194 |
1194 |
16.57 |
0.92 |
0.61 |
0.76 |
10 |
A' |
1089 |
1089 |
14.66 |
4.12 |
0.41 |
0.58 |
11 |
A' |
910 |
910 |
10.45 |
7.69 |
0.58 |
0.74 |
12 |
A' |
651 |
651 |
27.22 |
14.72 |
0.22 |
0.36 |
13 |
A' |
427 |
427 |
1.71 |
1.18 |
0.12 |
0.21 |
14 |
A' |
343 |
343 |
1.62 |
1.02 |
0.49 |
0.66 |
15 |
A' |
274 |
274 |
0.16 |
0.03 |
0.59 |
0.74 |
16 |
A" |
3156 |
3156 |
11.16 |
39.18 |
0.75 |
0.86 |
17 |
A" |
3133 |
3133 |
1.20 |
10.79 |
0.75 |
0.86 |
18 |
A" |
3052 |
3052 |
12.84 |
1.67 |
0.75 |
0.86 |
19 |
A" |
1490 |
1490 |
0.52 |
17.39 |
0.75 |
0.86 |
20 |
A" |
1485 |
1485 |
1.84 |
8.51 |
0.75 |
0.86 |
21 |
A" |
1414 |
1414 |
10.68 |
2.80 |
0.75 |
0.86 |
22 |
A" |
1364 |
1364 |
0.99 |
2.63 |
0.75 |
0.86 |
23 |
A" |
1159 |
1159 |
2.68 |
3.49 |
0.75 |
0.86 |
24 |
A" |
960 |
960 |
0.05 |
2.13 |
0.75 |
0.86 |
25 |
A" |
947 |
947 |
1.31 |
0.20 |
0.75 |
0.86 |
26 |
A" |
327 |
327 |
1.64 |
1.22 |
0.75 |
0.86 |
27 |
A" |
242 |
242 |
0.02 |
0.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 20906.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20906.8 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.199 |
|
|
|
2 |
C |
-0.021 |
|
|
|
3 |
C |
-0.419 |
|
|
|
4 |
C |
-0.419 |
|
|
|
5 |
H |
0.154 |
|
|
|
6 |
H |
0.142 |
|
|
|
7 |
H |
0.142 |
|
|
|
8 |
H |
0.157 |
|
|
|
9 |
H |
0.157 |
|
|
|
10 |
H |
0.153 |
|
|
|
11 |
H |
0.153 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.743 |
-1.478 |
0.000 |
2.286 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.384 |
0.709 |
0.000 |
y |
0.709 |
-33.324 |
0.000 |
z |
0.000 |
0.000 |
-32.084 |
|
Traceless |
| x | y | z |
x |
0.320 |
0.709 |
0.000 |
y |
0.709 |
-1.090 |
0.000 |
z |
0.000 |
0.000 |
0.771 |
|
Polar |
3z2-r2 | 1.541 |
x2-y2 | 0.940 |
xy | 0.709 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.772 |
-1.098 |
0.000 |
y |
-1.098 |
6.849 |
0.000 |
z |
0.000 |
0.000 |
6.467 |
<r2> (average value of r
2) Å
2
<r2> |
119.546 |
(<r2>)1/2 |
10.934 |