Vibrational Frequencies calculated at B1B95/3-21G*
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' |
3124 |
2983 |
4.48 |
|
|
|
2 |
A' |
2404 |
2296 |
79.62 |
|
|
|
3 |
A' |
1523 |
1455 |
4.59 |
|
|
|
4 |
A' |
1322 |
1263 |
34.99 |
|
|
|
5 |
A' |
1129 |
1078 |
2.39 |
|
|
|
6 |
A' |
718 |
685 |
52.86 |
|
|
|
7 |
A' |
646 |
617 |
49.31 |
|
|
|
8 |
A' |
524 |
500 |
1.92 |
|
|
|
9 |
A' |
319 |
305 |
1.19 |
|
|
|
10 |
A' |
100 |
95 |
1.26 |
|
|
|
11 |
A" |
3179 |
3036 |
0.01 |
|
|
|
12 |
A" |
1261 |
1204 |
0.00 |
|
|
|
13 |
A" |
924 |
882 |
2.40 |
|
|
|
14 |
A" |
499 |
477 |
0.47 |
|
|
|
15 |
A" |
200 |
191 |
7.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8936.2 cm
-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 8533.2 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 B1B95/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.236 |
|
|
|
2 |
C |
0.026 |
|
|
|
3 |
C |
-0.619 |
|
|
|
4 |
Cl |
0.248 |
|
|
|
5 |
Cl |
-0.020 |
|
|
|
6 |
H |
0.301 |
|
|
|
7 |
H |
0.301 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.563 |
1.743 |
0.000 |
1.832 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.561 |
-4.100 |
0.000 |
y |
-4.100 |
-40.655 |
0.000 |
z |
0.000 |
0.000 |
-42.325 |
|
Traceless |
| x | y | z |
x |
-0.071 |
-4.100 |
0.000 |
y |
-4.100 |
1.288 |
0.000 |
z |
0.000 |
0.000 |
-1.216 |
|
Polar |
3z2-r2 | -2.433 |
x2-y2 | -0.906 |
xy | -4.100 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.133 |
-0.300 |
0.000 |
y |
-0.300 |
4.897 |
0.000 |
z |
0.000 |
0.000 |
3.490 |
<r2> (average value of r
2) Å
2
<r2> |
302.956 |
(<r2>)1/2 |
17.406 |