Vibrational Frequencies calculated at B2PLYP/STO-3G
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' |
3369 |
3369 |
1.30 |
|
|
|
2 |
A' |
2500 |
2500 |
53.00 |
|
|
|
3 |
A' |
1622 |
1622 |
0.76 |
|
|
|
4 |
A' |
1391 |
1391 |
51.72 |
|
|
|
5 |
A' |
1159 |
1159 |
9.26 |
|
|
|
6 |
A' |
839 |
839 |
29.95 |
|
|
|
7 |
A' |
635 |
635 |
19.04 |
|
|
|
8 |
A' |
452 |
452 |
0.09 |
|
|
|
9 |
A' |
276 |
276 |
0.30 |
|
|
|
10 |
A' |
95 |
95 |
1.28 |
|
|
|
11 |
A" |
3480 |
3480 |
2.51 |
|
|
|
12 |
A" |
1280 |
1280 |
0.54 |
|
|
|
13 |
A" |
977 |
977 |
0.15 |
|
|
|
14 |
A" |
365 |
365 |
1.11 |
|
|
|
15 |
A" |
183 |
183 |
1.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9311.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9311.5 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 B2PLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.019 |
|
|
|
2 |
C |
-0.013 |
|
|
|
3 |
C |
-0.085 |
|
|
|
4 |
Cl |
-0.001 |
|
|
|
5 |
Cl |
-0.132 |
|
|
|
6 |
H |
0.125 |
|
|
|
7 |
H |
0.125 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.069 |
1.962 |
0.000 |
1.964 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.486 |
-3.705 |
0.000 |
y |
-3.705 |
-37.881 |
0.000 |
z |
0.000 |
0.000 |
-38.951 |
|
Traceless |
| x | y | z |
x |
-5.070 |
-3.705 |
0.000 |
y |
-3.705 |
3.338 |
0.000 |
z |
0.000 |
0.000 |
1.732 |
|
Polar |
3z2-r2 | 3.463 |
x2-y2 | -5.605 |
xy | -3.705 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.378 |
-0.219 |
0.000 |
y |
-0.219 |
2.389 |
0.000 |
z |
0.000 |
0.000 |
1.184 |
<r2> (average value of r
2) Å
2
<r2> |
317.687 |
(<r2>)1/2 |
17.824 |