Vibrational Frequencies calculated at B97D3/6-311G*
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 |
3157 |
3157 |
16.12 |
|
|
|
2 |
A |
3046 |
3046 |
19.95 |
|
|
|
3 |
A |
2995 |
2995 |
24.06 |
|
|
|
4 |
A |
2914 |
2914 |
34.87 |
|
|
|
5 |
A |
1471 |
1471 |
3.17 |
|
|
|
6 |
A |
1449 |
1449 |
9.67 |
|
|
|
7 |
A |
1393 |
1393 |
5.53 |
|
|
|
8 |
A |
1283 |
1283 |
39.48 |
|
|
|
9 |
A |
1103 |
1103 |
4.26 |
|
|
|
10 |
A |
1020 |
1020 |
25.83 |
|
|
|
11 |
A |
989 |
989 |
0.74 |
|
|
|
12 |
A |
698 |
698 |
34.63 |
|
|
|
13 |
A |
378 |
378 |
24.13 |
|
|
|
14 |
A |
309 |
309 |
18.27 |
|
|
|
15 |
A |
149 |
149 |
1.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11176.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11176.8 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 B97D3/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.299 |
|
|
|
2 |
C |
-0.587 |
|
|
|
3 |
Cl |
-0.037 |
|
|
|
4 |
H |
0.249 |
|
|
|
5 |
H |
0.231 |
|
|
|
6 |
H |
0.220 |
|
|
|
7 |
H |
0.222 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.610 |
0.330 |
0.272 |
1.666 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.063 |
0.314 |
0.041 |
y |
0.314 |
-24.994 |
0.433 |
z |
0.041 |
0.433 |
-26.925 |
|
Traceless |
| x | y | z |
x |
0.897 |
0.314 |
0.041 |
y |
0.314 |
1.000 |
0.433 |
z |
0.041 |
0.433 |
-1.897 |
|
Polar |
3z2-r2 | -3.793 |
x2-y2 | -0.068 |
xy | 0.314 |
xz | 0.041 |
yz | 0.433 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.829 |
0.457 |
-0.004 |
y |
0.457 |
4.470 |
-0.018 |
z |
-0.004 |
-0.018 |
3.345 |
<r2> (average value of r
2) Å
2
<r2> |
76.667 |
(<r2>)1/2 |
8.756 |