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' |
3288 |
2993 |
8.33 |
|
|
|
2 |
A' |
3191 |
2905 |
1.47 |
|
|
|
3 |
A' |
2044 |
1861 |
425.43 |
|
|
|
4 |
A' |
1582 |
1440 |
11.75 |
|
|
|
5 |
A' |
1525 |
1389 |
15.21 |
|
|
|
6 |
A' |
1213 |
1105 |
164.73 |
|
|
|
7 |
A' |
1036 |
943 |
82.77 |
|
|
|
8 |
A' |
654 |
595 |
149.86 |
|
|
|
9 |
A' |
491 |
447 |
13.52 |
|
|
|
10 |
A' |
366 |
334 |
1.51 |
|
|
|
11 |
A" |
3262 |
2970 |
2.84 |
|
|
|
12 |
A" |
1590 |
1448 |
11.22 |
|
|
|
13 |
A" |
1148 |
1045 |
3.32 |
|
|
|
14 |
A" |
572 |
521 |
5.34 |
|
|
|
15 |
A" |
156 |
142 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11059.3 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 10068.4 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 |
0.470 |
|
|
|
2 |
C |
-0.714 |
|
|
|
3 |
O |
-0.538 |
|
|
|
4 |
Cl |
-0.220 |
|
|
|
5 |
H |
0.321 |
|
|
|
6 |
H |
0.340 |
|
|
|
7 |
H |
0.340 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.988 |
0.039 |
0.000 |
2.988 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.736 |
2.983 |
0.000 |
y |
2.983 |
-32.998 |
0.000 |
z |
0.000 |
0.000 |
-29.542 |
|
Traceless |
| x | y | z |
x |
1.535 |
2.983 |
0.000 |
y |
2.983 |
-3.359 |
0.000 |
z |
0.000 |
0.000 |
1.824 |
|
Polar |
3z2-r2 | 3.648 |
x2-y2 | 3.262 |
xy | 2.983 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.108 |
0.335 |
0.000 |
y |
0.335 |
7.259 |
0.000 |
z |
0.000 |
0.000 |
4.644 |
<r2> (average value of r
2) Å
2
<r2> |
100.338 |
(<r2>)1/2 |
10.017 |