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' |
3391 |
3087 |
4.86 |
|
|
|
2 |
A' |
3370 |
3068 |
3.12 |
|
|
|
3 |
A' |
3298 |
3003 |
0.27 |
|
|
|
4 |
A' |
1805 |
1643 |
57.98 |
|
|
|
5 |
A' |
1521 |
1385 |
11.10 |
|
|
|
6 |
A' |
1410 |
1284 |
13.90 |
|
|
|
7 |
A' |
1129 |
1028 |
14.52 |
|
|
|
8 |
A' |
762 |
694 |
49.28 |
|
|
|
9 |
A' |
426 |
388 |
0.36 |
|
|
|
10 |
A" |
1081 |
984 |
13.56 |
|
|
|
11 |
A" |
1069 |
973 |
61.11 |
|
|
|
12 |
A" |
693 |
631 |
14.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9977.1 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 9083.1 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 |
-0.274 |
|
|
|
2 |
C |
-0.951 |
|
|
|
3 |
Cl |
-0.225 |
|
|
|
4 |
H |
0.521 |
|
|
|
5 |
H |
0.511 |
|
|
|
6 |
H |
0.419 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.741 |
1.526 |
0.000 |
1.696 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.524 |
-0.174 |
0.000 |
y |
-0.174 |
-23.335 |
0.000 |
z |
0.000 |
0.000 |
-27.427 |
|
Traceless |
| x | y | z |
x |
1.857 |
-0.174 |
0.000 |
y |
-0.174 |
2.141 |
0.000 |
z |
0.000 |
0.000 |
-3.998 |
|
Polar |
3z2-r2 | -7.996 |
x2-y2 | -0.189 |
xy | -0.174 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.893 |
1.374 |
0.000 |
y |
1.374 |
6.336 |
0.000 |
z |
0.000 |
0.000 |
4.373 |
<r2> (average value of r
2) Å
2
<r2> |
68.177 |
(<r2>)1/2 |
8.257 |