Vibrational Frequencies calculated at B1B95/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 |
A1 |
3422 |
3022 |
75.13 |
|
|
|
2 |
A1 |
1814 |
1602 |
40.24 |
|
|
|
3 |
A1 |
1490 |
1316 |
0.05 |
|
|
|
4 |
A1 |
632 |
558 |
16.83 |
|
|
|
5 |
A1 |
283 |
250 |
2.09 |
|
|
|
6 |
A2 |
738 |
652 |
0.00 |
|
|
|
7 |
B1 |
952 |
841 |
31.29 |
|
|
|
8 |
B1 |
457 |
404 |
0.22 |
|
|
|
9 |
B2 |
3582 |
3163 |
16.78 |
|
|
|
10 |
B2 |
1193 |
1053 |
121.42 |
|
|
|
11 |
B2 |
868 |
766 |
39.16 |
|
|
|
12 |
B2 |
359 |
317 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7894.4 cm
-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 6970.8 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 B1B95/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.148 |
|
|
|
2 |
C |
0.051 |
|
|
|
3 |
H |
0.119 |
|
|
|
4 |
H |
0.119 |
|
|
|
5 |
Cl |
-0.071 |
|
|
|
6 |
Cl |
-0.071 |
|
|
|
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 |
2.032 |
2.032 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.098 |
0.000 |
0.000 |
y |
0.000 |
-36.150 |
0.000 |
z |
0.000 |
0.000 |
-31.729 |
|
Traceless |
| x | y | z |
x |
-1.158 |
0.000 |
0.000 |
y |
0.000 |
-2.737 |
0.000 |
z |
0.000 |
0.000 |
3.895 |
|
Polar |
3z2-r2 | 7.789 |
x2-y2 | 1.053 |
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 |
0.513 |
0.000 |
0.000 |
y |
0.000 |
4.323 |
0.000 |
z |
0.000 |
0.000 |
4.217 |
<r2> (average value of r
2) Å
2
<r2> |
140.588 |
(<r2>)1/2 |
11.857 |