Vibrational Frequencies calculated at B1B95/TZVP
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' |
3177 |
3040 |
12.01 |
41.02 |
0.71 |
0.83 |
2 |
A' |
3100 |
2966 |
39.24 |
113.30 |
0.26 |
0.41 |
3 |
A' |
3086 |
2953 |
2.05 |
132.47 |
0.01 |
0.02 |
4 |
A' |
1486 |
1422 |
6.32 |
8.13 |
0.75 |
0.86 |
5 |
A' |
1443 |
1381 |
78.58 |
1.97 |
0.57 |
0.72 |
6 |
A' |
1392 |
1332 |
2.24 |
0.94 |
0.75 |
0.86 |
7 |
A' |
1171 |
1120 |
72.40 |
2.06 |
0.22 |
0.36 |
8 |
A' |
1156 |
1106 |
75.53 |
3.36 |
0.64 |
0.78 |
9 |
A' |
882 |
844 |
7.98 |
5.78 |
0.23 |
0.38 |
10 |
A' |
572 |
548 |
5.69 |
1.02 |
0.50 |
0.66 |
11 |
A' |
469 |
449 |
13.94 |
1.08 |
0.63 |
0.77 |
12 |
A" |
3175 |
3038 |
7.90 |
51.45 |
0.75 |
0.86 |
13 |
A" |
1487 |
1423 |
0.53 |
5.88 |
0.75 |
0.86 |
14 |
A" |
1403 |
1343 |
26.17 |
8.45 |
0.75 |
0.86 |
15 |
A" |
1158 |
1108 |
165.85 |
2.09 |
0.75 |
0.86 |
16 |
A" |
957 |
916 |
69.08 |
4.32 |
0.75 |
0.86 |
17 |
A" |
382 |
366 |
0.12 |
0.38 |
0.75 |
0.86 |
18 |
A" |
236 |
226 |
0.05 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 13366.4 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 12790.3 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.252 |
|
|
|
2 |
C |
-0.345 |
|
|
|
3 |
H |
0.094 |
|
|
|
4 |
F |
-0.204 |
|
|
|
5 |
F |
-0.204 |
|
|
|
6 |
H |
0.142 |
|
|
|
7 |
H |
0.133 |
|
|
|
8 |
H |
0.133 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.369 |
2.343 |
0.000 |
2.372 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.420 |
0.507 |
0.000 |
y |
0.507 |
-22.899 |
0.000 |
z |
0.000 |
0.000 |
-25.493 |
|
Traceless |
| x | y | z |
x |
2.775 |
0.507 |
0.000 |
y |
0.507 |
0.557 |
0.000 |
z |
0.000 |
0.000 |
-3.333 |
|
Polar |
3z2-r2 | -6.666 |
x2-y2 | 1.479 |
xy | 0.507 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.800 |
-0.086 |
0.000 |
y |
-0.086 |
3.846 |
0.000 |
z |
0.000 |
0.000 |
3.851 |
<r2> (average value of r
2) Å
2
<r2> |
71.706 |
(<r2>)1/2 |
8.468 |