Vibrational Frequencies calculated at B1B95/6-31G
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' |
3191 |
3043 |
25.47 |
|
|
|
2 |
A' |
1833 |
1748 |
223.13 |
|
|
|
3 |
A' |
1394 |
1330 |
2.24 |
|
|
|
4 |
A' |
1057 |
1008 |
206.78 |
|
|
|
5 |
A' |
634 |
605 |
21.31 |
|
|
|
6 |
A" |
1025 |
977 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4567.0 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 4355.6 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 B1B95/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.404 |
|
|
|
2 |
O |
-0.311 |
|
|
|
3 |
F |
-0.281 |
|
|
|
4 |
H |
0.187 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.193 |
1.933 |
0.000 |
2.271 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.513 |
-1.384 |
0.000 |
y |
-1.384 |
-14.642 |
0.000 |
z |
0.000 |
0.000 |
-15.060 |
|
Traceless |
| x | y | z |
x |
-4.662 |
-1.384 |
0.000 |
y |
-1.384 |
2.645 |
0.000 |
z |
0.000 |
0.000 |
2.017 |
|
Polar |
3z2-r2 | 4.035 |
x2-y2 | -4.871 |
xy | -1.384 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.751 |
0.012 |
0.000 |
y |
0.012 |
1.747 |
0.000 |
z |
0.000 |
0.000 |
0.952 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |