Vibrational Frequencies calculated at B3LYPultrafine/cc-pCVTZ
| 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 |
278 |
278 |
0.44 |
5.99 |
0.50 |
0.67 |
| 2 |
A1 |
701 |
701 |
12.53 |
12.71 |
0.09 |
0.16 |
| 3 |
A1 |
1463 |
1463 |
0.04 |
7.96 |
0.74 |
0.85 |
| 4 |
A1 |
3115 |
3115 |
7.23 |
100.48 |
0.06 |
0.11 |
| 5 |
A2 |
1171 |
1171 |
0.00 |
4.44 |
0.75 |
0.86 |
| 6 |
B1 |
900 |
900 |
1.46 |
1.41 |
0.75 |
0.86 |
| 7 |
B1 |
3191 |
3191 |
0.00 |
51.35 |
0.75 |
0.86 |
| 8 |
B2 |
720 |
720 |
148.00 |
4.49 |
0.75 |
0.86 |
| 9 |
B2 |
1287 |
1287 |
39.32 |
0.94 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6412.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6412.7 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 B3LYPultrafine/cc-pCVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.105 |
|
|
|
| 2 |
H |
0.155 |
|
|
|
| 3 |
H |
0.155 |
|
|
|
| 4 |
Cl |
-0.103 |
|
|
|
| 5 |
Cl |
-0.103 |
|
|
|
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 |
1.674 |
1.674 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-31.300 |
0.000 |
0.000 |
| y |
0.000 |
-33.810 |
0.000 |
| z |
0.000 |
0.000 |
-29.729 |
|
| Traceless |
| | x | y | z |
| x |
0.469 |
0.000 |
0.000 |
| y |
0.000 |
-3.296 |
0.000 |
| z |
0.000 |
0.000 |
2.826 |
|
| Polar |
| 3z2-r2 | 5.653 |
| x2-y2 | 2.510 |
| 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 |
3.910 |
0.000 |
0.000 |
| y |
0.000 |
7.305 |
0.000 |
| z |
0.000 |
0.000 |
4.754 |
<r2> (average value of r
2) Å
2
| <r2> |
105.404 |
| (<r2>)1/2 |
10.267 |