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' |
3427 |
3127 |
1.47 |
|
|
|
2 |
A' |
3415 |
3116 |
15.36 |
|
|
|
3 |
A' |
1826 |
1666 |
22.05 |
|
|
|
4 |
A' |
1414 |
1290 |
1.18 |
|
|
|
5 |
A' |
1337 |
1220 |
6.75 |
|
|
|
6 |
A' |
1152 |
1051 |
178.71 |
|
|
|
7 |
A' |
892 |
814 |
71.52 |
|
|
|
8 |
A' |
455 |
415 |
2.35 |
|
|
|
9 |
A' |
283 |
258 |
12.38 |
|
|
|
10 |
A" |
1036 |
946 |
101.07 |
|
|
|
11 |
A" |
933 |
852 |
20.86 |
|
|
|
12 |
A" |
287 |
262 |
5.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8227.7 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 7507.8 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 |
-0.316 |
|
|
|
2 |
C |
0.221 |
|
|
|
3 |
Cl |
-0.027 |
|
|
|
4 |
F |
-0.308 |
|
|
|
5 |
H |
0.237 |
|
|
|
6 |
H |
0.194 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.096 |
-0.284 |
0.000 |
0.300 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.740 |
-2.418 |
0.000 |
y |
-2.418 |
-25.625 |
0.000 |
z |
0.000 |
0.000 |
-30.344 |
|
Traceless |
| x | y | z |
x |
-8.756 |
-2.418 |
0.000 |
y |
-2.418 |
7.917 |
0.000 |
z |
0.000 |
0.000 |
0.839 |
|
Polar |
3z2-r2 | 1.677 |
x2-y2 | -11.116 |
xy | -2.418 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.175 |
-0.235 |
0.000 |
y |
-0.235 |
3.961 |
0.000 |
z |
0.000 |
0.000 |
2.155 |
<r2> (average value of r
2) Å
2
<r2> |
87.957 |
(<r2>)1/2 |
9.379 |