Vibrational Frequencies calculated at B3LYP/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' |
3155 |
3030 |
18.65 |
43.70 |
0.73 |
0.84 |
2 |
A' |
3080 |
2958 |
52.49 |
126.80 |
0.21 |
0.35 |
3 |
A' |
3073 |
2951 |
8.53 |
72.06 |
0.04 |
0.07 |
4 |
A' |
1516 |
1455 |
4.06 |
16.15 |
0.75 |
0.86 |
5 |
A' |
1460 |
1402 |
64.76 |
3.95 |
0.72 |
0.84 |
6 |
A' |
1414 |
1358 |
10.77 |
1.42 |
0.74 |
0.85 |
7 |
A' |
1179 |
1132 |
40.32 |
1.59 |
0.06 |
0.11 |
8 |
A' |
1151 |
1105 |
85.17 |
4.95 |
0.75 |
0.86 |
9 |
A' |
882 |
847 |
7.05 |
6.52 |
0.24 |
0.39 |
10 |
A' |
565 |
543 |
5.77 |
0.81 |
0.53 |
0.70 |
11 |
A' |
461 |
443 |
11.43 |
1.03 |
0.65 |
0.78 |
12 |
A" |
3152 |
3027 |
13.98 |
56.02 |
0.75 |
0.86 |
13 |
A" |
1519 |
1458 |
0.03 |
11.59 |
0.75 |
0.86 |
14 |
A" |
1425 |
1369 |
38.57 |
10.24 |
0.75 |
0.86 |
15 |
A" |
1177 |
1130 |
127.11 |
3.03 |
0.75 |
0.86 |
16 |
A" |
973 |
935 |
57.07 |
5.22 |
0.75 |
0.86 |
17 |
A" |
378 |
363 |
0.08 |
0.24 |
0.75 |
0.86 |
18 |
A" |
253 |
243 |
0.08 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 13406.3 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 12874.1 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.458 |
|
|
|
2 |
C |
-0.502 |
|
|
|
3 |
H |
0.120 |
|
|
|
4 |
F |
-0.291 |
|
|
|
5 |
F |
-0.291 |
|
|
|
6 |
H |
0.178 |
|
|
|
7 |
H |
0.165 |
|
|
|
8 |
H |
0.165 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.318 |
1.927 |
0.000 |
1.953 |
CHELPG |
-1.896 |
0.594 |
0.000 |
1.987 |
AIM |
|
|
|
|
ESP |
-1.887 |
0.596 |
0.000 |
1.979 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.294 |
0.501 |
0.000 |
y |
0.501 |
-22.376 |
0.000 |
z |
0.000 |
0.000 |
-24.522 |
|
Traceless |
| x | y | z |
x |
2.155 |
0.501 |
0.000 |
y |
0.501 |
0.532 |
0.000 |
z |
0.000 |
0.000 |
-2.687 |
|
Polar |
3z2-r2 | -5.374 |
x2-y2 | 1.082 |
xy | 0.501 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.470 |
-0.065 |
0.000 |
y |
-0.065 |
3.434 |
0.000 |
z |
0.000 |
0.000 |
3.449 |
<r2> (average value of r
2) Å
2
<r2> |
72.109 |
(<r2>)1/2 |
8.492 |