Vibrational Frequencies calculated at HF/CEP-121G
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' |
3313 |
3023 |
7.67 |
|
|
|
2 |
A' |
3188 |
2909 |
4.05 |
|
|
|
3 |
A' |
1914 |
1746 |
429.81 |
|
|
|
4 |
A' |
1606 |
1465 |
24.03 |
|
|
|
5 |
A' |
1556 |
1420 |
19.69 |
|
|
|
6 |
A' |
1229 |
1122 |
159.67 |
|
|
|
7 |
A' |
1046 |
954 |
91.53 |
|
|
|
8 |
A' |
621 |
566 |
177.01 |
|
|
|
9 |
A' |
466 |
425 |
14.09 |
|
|
|
10 |
A' |
352 |
322 |
1.47 |
|
|
|
11 |
A" |
3289 |
3002 |
6.12 |
|
|
|
12 |
A" |
1603 |
1463 |
17.90 |
|
|
|
13 |
A" |
1175 |
1072 |
4.70 |
|
|
|
14 |
A" |
545 |
498 |
8.76 |
|
|
|
15 |
A" |
159 |
145 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11031.1 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 10065.8 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 HF/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.147 |
|
|
|
2 |
C |
-0.490 |
|
|
|
3 |
O |
-0.173 |
|
|
|
4 |
Cl |
-0.091 |
|
|
|
5 |
H |
0.202 |
|
|
|
6 |
H |
0.202 |
|
|
|
7 |
H |
0.202 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.522 |
-1.240 |
0.000 |
3.733 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.852 |
-0.418 |
0.000 |
y |
-0.418 |
-35.306 |
0.000 |
z |
0.000 |
0.000 |
-29.141 |
|
Traceless |
| x | y | z |
x |
2.371 |
-0.418 |
0.000 |
y |
-0.418 |
-5.809 |
0.000 |
z |
0.000 |
0.000 |
3.438 |
|
Polar |
3z2-r2 | 6.876 |
x2-y2 | 5.453 |
xy | -0.418 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.321 |
1.073 |
0.000 |
y |
1.073 |
6.169 |
0.000 |
z |
0.000 |
0.000 |
2.981 |
<r2> (average value of r
2) Å
2
<r2> |
73.090 |
(<r2>)1/2 |
8.549 |