Vibrational Frequencies calculated at B3LYP/cc-pV(T+d)Z
| 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 |
279 |
269 |
0.43 |
6.02 |
0.50 |
0.67 |
| 2 |
A1 |
701 |
676 |
12.46 |
12.52 |
0.09 |
0.16 |
| 3 |
A1 |
1462 |
1412 |
0.04 |
8.09 |
0.74 |
0.85 |
| 4 |
A1 |
3118 |
3010 |
7.33 |
100.48 |
0.06 |
0.11 |
| 5 |
A2 |
1172 |
1131 |
0.00 |
4.40 |
0.75 |
0.86 |
| 6 |
B1 |
901 |
870 |
1.48 |
1.34 |
0.75 |
0.86 |
| 7 |
B1 |
3192 |
3082 |
0.00 |
51.35 |
0.75 |
0.86 |
| 8 |
B2 |
718 |
694 |
148.42 |
4.57 |
0.75 |
0.86 |
| 9 |
B2 |
1287 |
1243 |
39.11 |
0.92 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6415.0 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 6193.0 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 B3LYP/cc-pV(T+d)Z
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.055 |
|
|
|
| 2 |
H |
0.143 |
|
|
|
| 3 |
H |
0.143 |
|
|
|
| 4 |
Cl |
-0.116 |
|
|
|
| 5 |
Cl |
-0.116 |
|
|
|
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 |
1.676 |
1.676 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-31.326 |
0.000 |
0.000 |
| y |
0.000 |
-33.842 |
0.000 |
| z |
0.000 |
0.000 |
-29.759 |
|
| Traceless |
| | x | y | z |
| x |
0.474 |
0.000 |
0.000 |
| y |
0.000 |
-3.299 |
0.000 |
| z |
0.000 |
0.000 |
2.825 |
|
| Polar |
| 3z2-r2 | 5.650 |
| x2-y2 | 2.516 |
| 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 |
3.899 |
0.000 |
0.000 |
| y |
0.000 |
7.309 |
0.000 |
| z |
0.000 |
0.000 |
4.751 |
<r2> (average value of r
2) Å
2
| <r2> |
105.357 |
| (<r2>)1/2 |
10.264 |