Vibrational Frequencies calculated at B2PLYP/cc-pVDZ
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' |
3155 |
3022 |
11.26 |
|
|
|
2 |
A' |
1474 |
1411 |
7.93 |
|
|
|
3 |
A' |
1194 |
1143 |
106.53 |
|
|
|
4 |
A' |
617 |
591 |
34.21 |
|
|
|
5 |
A" |
3316 |
3175 |
15.40 |
|
|
|
6 |
A" |
1175 |
1125 |
9.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5464.7 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 5233.6 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 B2PLYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.099 |
|
|
|
2 |
F |
-0.187 |
|
|
|
3 |
H |
0.044 |
|
|
|
4 |
H |
0.044 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.390 |
1.245 |
0.000 |
1.304 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.144 |
-0.416 |
0.000 |
y |
-0.416 |
-11.230 |
0.000 |
z |
0.000 |
0.000 |
-10.538 |
|
Traceless |
| x | y | z |
x |
-1.260 |
-0.416 |
0.000 |
y |
-0.416 |
0.111 |
0.000 |
z |
0.000 |
0.000 |
1.149 |
|
Polar |
3z2-r2 | 2.298 |
x2-y2 | -0.914 |
xy | -0.416 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.130 |
-0.118 |
0.000 |
y |
-0.118 |
1.931 |
0.000 |
z |
0.000 |
0.000 |
1.807 |
<r2> (average value of r
2) Å
2
<r2> |
18.323 |
(<r2>)1/2 |
4.280 |