Vibrational Frequencies calculated at HF/aug-cc-pVTZ
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' |
3279 |
2986 |
5.96 |
|
|
|
2 |
A' |
3251 |
2960 |
18.15 |
|
|
|
3 |
A' |
1621 |
1476 |
1.12 |
|
|
|
4 |
A' |
1577 |
1435 |
2.15 |
|
|
|
5 |
A' |
1379 |
1256 |
27.14 |
|
|
|
6 |
A' |
1126 |
1025 |
8.70 |
|
|
|
7 |
A' |
698 |
635 |
113.50 |
|
|
|
8 |
A' |
613 |
558 |
2.78 |
|
|
|
9 |
A' |
330 |
301 |
12.51 |
|
|
|
10 |
A" |
3387 |
3083 |
8.20 |
|
|
|
11 |
A" |
3309 |
3013 |
2.92 |
|
|
|
12 |
A" |
1363 |
1241 |
0.47 |
|
|
|
13 |
A" |
1152 |
1049 |
0.70 |
|
|
|
14 |
A" |
834 |
759 |
0.60 |
|
|
|
15 |
A" |
224 |
204 |
2.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12071.7 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 10990.1 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 HF/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.954 |
|
|
|
2 |
C |
-0.129 |
|
|
|
3 |
Cl |
-0.316 |
|
|
|
4 |
H |
0.427 |
|
|
|
5 |
H |
0.427 |
|
|
|
6 |
H |
0.273 |
|
|
|
7 |
H |
0.273 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.018 |
1.912 |
0.000 |
2.166 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.109 |
1.030 |
0.000 |
y |
1.030 |
-26.564 |
0.000 |
z |
0.000 |
0.000 |
-25.160 |
|
Traceless |
| x | y | z |
x |
-0.247 |
1.030 |
0.000 |
y |
1.030 |
-0.929 |
0.000 |
z |
0.000 |
0.000 |
1.176 |
|
Polar |
3z2-r2 | 2.351 |
x2-y2 | 0.455 |
xy | 1.030 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.142 |
-0.931 |
0.000 |
y |
-0.931 |
6.239 |
0.000 |
z |
0.000 |
0.000 |
4.990 |
<r2> (average value of r
2) Å
2
<r2> |
73.787 |
(<r2>)1/2 |
8.590 |