Vibrational Frequencies calculated at BLYP/cc-pVDZ
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' |
1223 |
1225 |
0.00 |
|
|
|
2 |
A1' |
936 |
937 |
0.00 |
|
|
|
3 |
A1' |
374 |
375 |
0.00 |
|
|
|
4 |
A2' |
1182 |
1184 |
0.00 |
|
|
|
5 |
A2' |
480 |
481 |
0.00 |
|
|
|
6 |
A2" |
764 |
765 |
11.09 |
|
|
|
7 |
A2" |
132 |
132 |
0.06 |
|
|
|
8 |
E' |
1459 |
1461 |
543.10 |
|
|
|
8 |
E' |
1459 |
1461 |
543.10 |
|
|
|
9 |
E' |
1223 |
1225 |
316.54 |
|
|
|
9 |
E' |
1223 |
1225 |
316.54 |
|
|
|
10 |
E' |
811 |
813 |
196.66 |
|
|
|
10 |
E' |
811 |
813 |
196.66 |
|
|
|
11 |
E' |
437 |
438 |
8.27 |
|
|
|
11 |
E' |
437 |
438 |
8.27 |
|
|
|
12 |
E' |
199 |
199 |
0.10 |
|
|
|
12 |
E' |
199 |
199 |
0.10 |
|
|
|
13 |
E" |
626 |
627 |
0.00 |
|
|
|
13 |
E" |
626 |
627 |
0.00 |
|
|
|
14 |
E" |
153 |
153 |
0.00 |
|
|
|
14 |
E" |
153 |
153 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7453.9 cm
-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 7465.8 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.066 |
|
|
|
2 |
C |
0.066 |
|
|
|
3 |
C |
0.066 |
|
|
|
4 |
N |
-0.076 |
|
|
|
5 |
N |
-0.076 |
|
|
|
6 |
N |
-0.076 |
|
|
|
7 |
Cl |
0.010 |
|
|
|
8 |
Cl |
0.010 |
|
|
|
9 |
Cl |
0.010 |
|
|
|
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 |
-70.995 |
0.000 |
0.000 |
y |
0.000 |
-70.995 |
0.000 |
z |
0.000 |
0.000 |
-67.862 |
|
Traceless |
| x | y | z |
x |
-1.567 |
0.000 |
0.000 |
y |
0.000 |
-1.567 |
0.000 |
z |
0.000 |
0.000 |
3.133 |
|
Polar |
3z2-r2 | 6.266 |
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 |
16.049 |
0.000 |
0.000 |
y |
0.000 |
16.048 |
0.000 |
z |
0.000 |
0.000 |
4.971 |
<r2> (average value of r
2) Å
2
<r2> |
588.126 |
(<r2>)1/2 |
24.251 |