Vibrational Frequencies calculated at mPW1PW91/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1' |
1307 |
1244 |
0.00 |
|
|
|
2 |
A1' |
1008 |
960 |
0.00 |
|
|
|
3 |
A1' |
413 |
393 |
0.00 |
|
|
|
4 |
A2' |
1270 |
1209 |
0.00 |
|
|
|
5 |
A2' |
513 |
488 |
0.00 |
|
|
|
6 |
A2" |
822 |
782 |
13.28 |
|
|
|
7 |
A2" |
141 |
135 |
0.04 |
|
|
|
8 |
E' |
1591 |
1514 |
666.41 |
|
|
|
8 |
E' |
1591 |
1514 |
666.41 |
|
|
|
9 |
E' |
1332 |
1268 |
332.75 |
|
|
|
9 |
E' |
1332 |
1268 |
332.84 |
|
|
|
10 |
E' |
881 |
839 |
189.15 |
|
|
|
10 |
E' |
881 |
839 |
189.15 |
|
|
|
11 |
E' |
474 |
452 |
2.44 |
|
|
|
11 |
E' |
474 |
452 |
2.44 |
|
|
|
12 |
E' |
213 |
203 |
0.21 |
|
|
|
12 |
E' |
213 |
203 |
0.21 |
|
|
|
13 |
E" |
661 |
630 |
0.00 |
|
|
|
13 |
E" |
661 |
630 |
0.00 |
|
|
|
14 |
E" |
164 |
156 |
0.00 |
|
|
|
14 |
E" |
164 |
156 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8053.1 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 7664.9 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.293 |
|
|
|
2 |
C |
-0.293 |
|
|
|
3 |
C |
-0.293 |
|
|
|
4 |
N |
0.030 |
|
|
|
5 |
N |
0.030 |
|
|
|
6 |
N |
0.030 |
|
|
|
7 |
Cl |
0.263 |
|
|
|
8 |
Cl |
0.263 |
|
|
|
9 |
Cl |
0.263 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-71.976 |
0.000 |
0.000 |
y |
0.000 |
-71.976 |
0.000 |
z |
0.000 |
0.000 |
-68.574 |
|
Traceless |
| x | y | z |
x |
-1.701 |
0.000 |
0.000 |
y |
0.000 |
-1.701 |
0.000 |
z |
0.000 |
0.000 |
3.403 |
|
Polar |
3z2-r2 | 6.805 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
16.529 |
0.000 |
0.000 |
y |
0.000 |
16.527 |
0.000 |
z |
0.000 |
0.000 |
6.996 |
<r2> (average value of r
2) Å
2
<r2> |
570.079 |
(<r2>)1/2 |
23.876 |