Vibrational Frequencies calculated at BLYP/6-311G*
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 |
3137 |
3129 |
20.35 |
|
|
|
2 |
A |
3080 |
3072 |
15.26 |
|
|
|
3 |
A |
3064 |
3056 |
1.90 |
|
|
|
4 |
A |
3054 |
3046 |
10.38 |
|
|
|
5 |
A |
3012 |
3005 |
19.05 |
|
|
|
6 |
A |
1648 |
1643 |
0.93 |
|
|
|
7 |
A |
1461 |
1458 |
6.08 |
|
|
|
8 |
A |
1421 |
1417 |
7.09 |
|
|
|
9 |
A |
1300 |
1297 |
1.20 |
|
|
|
10 |
A |
1256 |
1253 |
38.80 |
|
|
|
11 |
A |
1199 |
1196 |
2.73 |
|
|
|
12 |
A |
1092 |
1089 |
2.42 |
|
|
|
13 |
A |
990 |
987 |
16.09 |
|
|
|
14 |
A |
924 |
922 |
7.95 |
|
|
|
15 |
A |
914 |
911 |
41.16 |
|
|
|
16 |
A |
886 |
884 |
5.98 |
|
|
|
17 |
A |
692 |
691 |
62.63 |
|
|
|
18 |
A |
552 |
551 |
23.18 |
|
|
|
19 |
A |
393 |
392 |
1.64 |
|
|
|
20 |
A |
271 |
271 |
8.71 |
|
|
|
21 |
A |
109 |
109 |
0.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15226.9 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 15188.8 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.387 |
|
|
|
2 |
C |
-0.097 |
|
|
|
3 |
C |
-0.507 |
|
|
|
4 |
Cl |
-0.112 |
|
|
|
5 |
H |
0.196 |
|
|
|
6 |
H |
0.204 |
|
|
|
7 |
H |
0.196 |
|
|
|
8 |
H |
0.256 |
|
|
|
9 |
H |
0.250 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.156 |
1.071 |
0.212 |
2.417 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.364 |
-1.297 |
-0.678 |
y |
-1.297 |
-32.119 |
-0.823 |
z |
-0.678 |
-0.823 |
-31.223 |
|
Traceless |
| x | y | z |
x |
-1.693 |
-1.297 |
-0.678 |
y |
-1.297 |
0.174 |
-0.823 |
z |
-0.678 |
-0.823 |
1.519 |
|
Polar |
3z2-r2 | 3.038 |
x2-y2 | -1.244 |
xy | -1.297 |
xz | -0.678 |
yz | -0.823 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.030 |
-0.047 |
-0.731 |
y |
-0.047 |
5.045 |
-0.226 |
z |
-0.731 |
-0.226 |
5.410 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |