Vibrational Frequencies calculated at B1B95/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' |
1308 |
1257 |
0.00 |
|
|
|
2 |
A1' |
1007 |
968 |
0.00 |
|
|
|
3 |
A1' |
410 |
394 |
0.00 |
|
|
|
4 |
A2' |
1272 |
1223 |
0.00 |
|
|
|
5 |
A2' |
499 |
480 |
0.00 |
|
|
|
6 |
A2" |
819 |
787 |
15.97 |
|
|
|
7 |
A2" |
141 |
136 |
0.06 |
|
|
|
8 |
E' |
1602 |
1540 |
616.31 |
|
|
|
8 |
E' |
1602 |
1540 |
616.20 |
|
|
|
9 |
E' |
1333 |
1282 |
346.98 |
|
|
|
9 |
E' |
1333 |
1282 |
347.14 |
|
|
|
10 |
E' |
873 |
839 |
194.78 |
|
|
|
10 |
E' |
873 |
839 |
194.76 |
|
|
|
11 |
E' |
469 |
451 |
2.07 |
|
|
|
11 |
E' |
469 |
451 |
2.07 |
|
|
|
12 |
E' |
211 |
203 |
0.08 |
|
|
|
12 |
E' |
211 |
203 |
0.08 |
|
|
|
13 |
E" |
666 |
640 |
0.00 |
|
|
|
13 |
E" |
666 |
640 |
0.00 |
|
|
|
14 |
E" |
164 |
158 |
0.00 |
|
|
|
14 |
E" |
164 |
158 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8044.5 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 7732.4 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 B1B95/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.136 |
|
|
|
2 |
C |
0.136 |
|
|
|
3 |
C |
0.136 |
|
|
|
4 |
N |
-0.153 |
|
|
|
5 |
N |
-0.153 |
|
|
|
6 |
N |
-0.153 |
|
|
|
7 |
Cl |
0.017 |
|
|
|
8 |
Cl |
0.017 |
|
|
|
9 |
Cl |
0.017 |
|
|
|
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 |
-70.651 |
0.000 |
0.000 |
y |
0.000 |
-70.651 |
0.000 |
z |
0.000 |
0.000 |
-67.631 |
|
Traceless |
| x | y | z |
x |
-1.510 |
0.000 |
0.000 |
y |
0.000 |
-1.510 |
0.000 |
z |
0.000 |
0.000 |
3.020 |
|
Polar |
3z2-r2 | 6.039 |
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 |
14.851 |
0.000 |
0.000 |
y |
0.000 |
14.851 |
0.000 |
z |
0.000 |
0.000 |
4.938 |
<r2> (average value of r
2) Å
2
<r2> |
568.349 |
(<r2>)1/2 |
23.840 |