Vibrational Frequencies calculated at B2PLYP/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3066 |
2928 |
46.88 |
92.83 |
0.11 |
0.19 |
2 |
A1 |
1563 |
1493 |
1.97 |
6.92 |
0.74 |
0.85 |
3 |
A1 |
1148 |
1097 |
90.76 |
4.67 |
0.18 |
0.30 |
4 |
A1 |
535 |
511 |
4.20 |
1.38 |
0.68 |
0.81 |
5 |
A2 |
1293 |
1235 |
0.00 |
10.22 |
0.75 |
0.86 |
6 |
B1 |
3132 |
2991 |
58.41 |
43.50 |
0.75 |
0.86 |
7 |
B1 |
1210 |
1155 |
19.84 |
1.82 |
0.75 |
0.86 |
8 |
B2 |
1507 |
1439 |
30.71 |
3.54 |
0.75 |
0.86 |
9 |
B2 |
1150 |
1098 |
198.58 |
2.35 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7302.4 cm
-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 6973.8 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 B2PLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.057 |
|
|
|
2 |
H |
0.112 |
|
|
|
3 |
H |
0.112 |
|
|
|
4 |
F |
-0.141 |
|
|
|
5 |
F |
-0.141 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.667 |
1.667 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.052 |
0.000 |
0.000 |
y |
0.000 |
-18.284 |
0.000 |
z |
0.000 |
0.000 |
-14.977 |
|
Traceless |
| x | y | z |
x |
1.579 |
0.000 |
0.000 |
y |
0.000 |
-3.270 |
0.000 |
z |
0.000 |
0.000 |
1.691 |
|
Polar |
3z2-r2 | 3.382 |
x2-y2 | 3.232 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.139 |
0.000 |
0.000 |
y |
0.000 |
2.201 |
0.000 |
z |
0.000 |
0.000 |
2.148 |
<r2> (average value of r
2) Å
2
<r2> |
38.831 |
(<r2>)1/2 |
6.231 |