Vibrational Frequencies calculated at HF/CEP-121G
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' |
1402 |
1280 |
0.00 |
|
|
|
2 |
A1' |
1028 |
938 |
0.00 |
|
|
|
3 |
A1' |
412 |
376 |
0.00 |
|
|
|
4 |
A2' |
1123 |
1025 |
0.00 |
|
|
|
5 |
A2' |
517 |
472 |
0.00 |
|
|
|
6 |
A2" |
911 |
831 |
30.80 |
|
|
|
7 |
A2" |
152 |
139 |
0.70 |
|
|
|
8 |
E' |
1639 |
1495 |
777.50 |
|
|
|
8 |
E' |
1639 |
1495 |
777.50 |
|
|
|
9 |
E' |
1382 |
1261 |
246.26 |
|
|
|
9 |
E' |
1382 |
1261 |
246.26 |
|
|
|
10 |
E' |
906 |
826 |
103.74 |
|
|
|
10 |
E' |
906 |
826 |
103.74 |
|
|
|
11 |
E' |
489 |
446 |
0.01 |
|
|
|
11 |
E' |
489 |
446 |
0.01 |
|
|
|
12 |
E' |
210 |
192 |
0.03 |
|
|
|
12 |
E' |
210 |
192 |
0.03 |
|
|
|
13 |
E" |
698 |
637 |
0.00 |
|
|
|
13 |
E" |
698 |
637 |
0.00 |
|
|
|
14 |
E" |
205 |
187 |
0.00 |
|
|
|
14 |
E" |
205 |
187 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8300.0 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 7573.8 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 HF/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.285 |
|
|
|
2 |
C |
-0.285 |
|
|
|
3 |
C |
-0.285 |
|
|
|
4 |
N |
0.108 |
|
|
|
5 |
N |
0.108 |
|
|
|
6 |
N |
0.108 |
|
|
|
7 |
Cl |
0.177 |
|
|
|
8 |
Cl |
0.177 |
|
|
|
9 |
Cl |
0.177 |
|
|
|
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 |
-76.344 |
0.000 |
0.000 |
y |
0.000 |
-76.344 |
0.000 |
z |
0.000 |
0.000 |
-67.926 |
|
Traceless |
| x | y | z |
x |
-4.209 |
0.000 |
0.000 |
y |
0.000 |
-4.209 |
0.000 |
z |
0.000 |
0.000 |
8.418 |
|
Polar |
3z2-r2 | 16.836 |
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 |
14.016 |
0.000 |
0.000 |
y |
0.000 |
14.016 |
0.000 |
z |
0.000 |
0.000 |
4.684 |
<r2> (average value of r
2) Å
2
<r2> |
290.784 |
(<r2>)1/2 |
17.052 |