Vibrational Frequencies calculated at BLYP/3-21G*
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' |
3249 |
3228 |
0.04 |
|
|
|
2 |
A' |
3228 |
3207 |
0.16 |
|
|
|
3 |
A' |
3203 |
3182 |
1.96 |
|
|
|
4 |
A' |
1525 |
1515 |
21.51 |
|
|
|
5 |
A' |
1427 |
1417 |
43.01 |
|
|
|
6 |
A' |
1340 |
1332 |
17.84 |
|
|
|
7 |
A' |
1229 |
1221 |
3.32 |
|
|
|
8 |
A' |
1131 |
1123 |
9.78 |
|
|
|
9 |
A' |
1076 |
1069 |
32.62 |
|
|
|
10 |
A' |
1000 |
993 |
18.86 |
|
|
|
11 |
A' |
974 |
967 |
16.92 |
|
|
|
12 |
A' |
882 |
876 |
0.50 |
|
|
|
13 |
A' |
863 |
857 |
24.76 |
|
|
|
14 |
A' |
464 |
461 |
5.89 |
|
|
|
15 |
A' |
289 |
287 |
0.36 |
|
|
|
16 |
A" |
865 |
859 |
0.20 |
|
|
|
17 |
A" |
809 |
804 |
24.42 |
|
|
|
18 |
A" |
709 |
704 |
62.94 |
|
|
|
19 |
A" |
603 |
599 |
0.00 |
|
|
|
20 |
A" |
589 |
585 |
7.31 |
|
|
|
21 |
A" |
215 |
213 |
2.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12833.2 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 12749.8 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 BLYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.113 |
|
|
|
2 |
C |
-0.200 |
|
|
|
3 |
C |
-0.207 |
|
|
|
4 |
C |
0.059 |
|
|
|
5 |
O |
-0.416 |
|
|
|
6 |
Cl |
0.087 |
|
|
|
7 |
H |
0.183 |
|
|
|
8 |
H |
0.175 |
|
|
|
9 |
H |
0.205 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.348 |
-1.156 |
0.000 |
1.776 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.839 |
-0.297 |
0.000 |
y |
-0.297 |
-35.468 |
0.000 |
z |
0.000 |
0.000 |
-43.509 |
|
Traceless |
| x | y | z |
x |
0.650 |
-0.297 |
0.000 |
y |
-0.297 |
5.706 |
0.000 |
z |
0.000 |
0.000 |
-6.355 |
|
Polar |
3z2-r2 | -12.711 |
x2-y2 | -3.371 |
xy | -0.297 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.569 |
-1.280 |
0.000 |
y |
-1.280 |
10.324 |
0.000 |
z |
0.000 |
0.000 |
2.535 |
<r2> (average value of r
2) Å
2
<r2> |
185.921 |
(<r2>)1/2 |
13.635 |