Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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 |
3105 |
3065 |
3.39 |
|
|
|
2 |
A |
3077 |
3037 |
14.05 |
|
|
|
3 |
A |
3064 |
3024 |
15.46 |
|
|
|
4 |
A |
3042 |
3002 |
3.55 |
|
|
|
5 |
A |
3033 |
2994 |
3.98 |
|
|
|
6 |
A |
2990 |
2951 |
10.92 |
|
|
|
7 |
A |
1471 |
1452 |
6.09 |
|
|
|
8 |
A |
1463 |
1444 |
6.46 |
|
|
|
9 |
A |
1450 |
1431 |
3.91 |
|
|
|
10 |
A |
1383 |
1365 |
10.89 |
|
|
|
11 |
A |
1344 |
1326 |
1.69 |
|
|
|
12 |
A |
1272 |
1256 |
2.92 |
|
|
|
13 |
A |
1230 |
1214 |
9.04 |
|
|
|
14 |
A |
1183 |
1168 |
22.16 |
|
|
|
15 |
A |
1116 |
1101 |
1.82 |
|
|
|
16 |
A |
1058 |
1045 |
3.75 |
|
|
|
17 |
A |
1005 |
992 |
20.02 |
|
|
|
18 |
A |
894 |
883 |
2.76 |
|
|
|
19 |
A |
847 |
836 |
1.86 |
|
|
|
20 |
A |
700 |
691 |
27.88 |
|
|
|
21 |
A |
631 |
623 |
74.48 |
|
|
|
22 |
A |
405 |
400 |
0.99 |
|
|
|
23 |
A |
342 |
337 |
2.62 |
|
|
|
24 |
A |
274 |
271 |
0.17 |
|
|
|
25 |
A |
247 |
243 |
0.31 |
|
|
|
26 |
A |
204 |
201 |
6.80 |
|
|
|
27 |
A |
107 |
105 |
4.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18468.9 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 18228.8 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.156 |
|
|
|
2 |
Cl |
-0.305 |
|
|
|
3 |
H |
0.164 |
|
|
|
4 |
H |
0.177 |
|
|
|
5 |
C |
0.187 |
|
|
|
6 |
H |
0.143 |
|
|
|
7 |
Cl |
-0.327 |
|
|
|
8 |
C |
-0.307 |
|
|
|
9 |
H |
0.155 |
|
|
|
10 |
H |
0.138 |
|
|
|
11 |
H |
0.131 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.010 |
0.622 |
0.105 |
0.631 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-52.371 |
0.954 |
-0.299 |
y |
0.954 |
-43.408 |
-0.488 |
z |
-0.299 |
-0.488 |
-44.117 |
|
Traceless |
| x | y | z |
x |
-8.609 |
0.954 |
-0.299 |
y |
0.954 |
4.836 |
-0.488 |
z |
-0.299 |
-0.488 |
3.773 |
|
Polar |
3z2-r2 | 7.545 |
x2-y2 | -8.963 |
xy | 0.954 |
xz | -0.299 |
yz | -0.488 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
13.077 |
-0.526 |
0.191 |
y |
-0.526 |
9.671 |
-0.076 |
z |
0.191 |
-0.076 |
8.389 |
<r2> (average value of r
2) Å
2
<r2> |
244.406 |
(<r2>)1/2 |
15.633 |