Vibrational Frequencies calculated at B3LYPultrafine/daug-cc-pVTZ
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' |
3129 |
3129 |
14.30 |
34.47 |
0.68 |
0.81 |
2 |
A' |
3066 |
3066 |
30.75 |
119.69 |
0.22 |
0.37 |
3 |
A' |
3050 |
3050 |
2.72 |
151.89 |
0.01 |
0.01 |
4 |
A' |
1484 |
1484 |
4.79 |
4.20 |
0.75 |
0.86 |
5 |
A' |
1429 |
1429 |
57.71 |
0.60 |
0.57 |
0.73 |
6 |
A' |
1390 |
1390 |
4.93 |
0.96 |
0.40 |
0.58 |
7 |
A' |
1157 |
1157 |
28.06 |
2.56 |
0.04 |
0.08 |
8 |
A' |
1129 |
1129 |
110.28 |
3.22 |
0.75 |
0.86 |
9 |
A' |
869 |
869 |
8.47 |
6.86 |
0.12 |
0.21 |
10 |
A' |
564 |
564 |
5.43 |
0.93 |
0.25 |
0.40 |
11 |
A' |
462 |
462 |
11.95 |
0.91 |
0.58 |
0.73 |
12 |
A" |
3124 |
3124 |
8.98 |
49.83 |
0.75 |
0.86 |
13 |
A" |
1485 |
1485 |
1.22 |
3.27 |
0.75 |
0.86 |
14 |
A" |
1376 |
1376 |
15.47 |
3.67 |
0.75 |
0.86 |
15 |
A" |
1130 |
1130 |
134.00 |
1.83 |
0.75 |
0.86 |
16 |
A" |
934 |
934 |
95.70 |
2.63 |
0.75 |
0.86 |
17 |
A" |
381 |
381 |
0.29 |
0.41 |
0.75 |
0.86 |
18 |
A" |
226 |
226 |
0.05 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 13192.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13192.8 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 B3LYPultrafine/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.559 |
|
|
|
2 |
C |
-1.286 |
|
|
|
3 |
H |
0.617 |
|
|
|
4 |
F |
-0.753 |
|
|
|
5 |
F |
-0.753 |
|
|
|
6 |
H |
0.144 |
|
|
|
7 |
H |
0.236 |
|
|
|
8 |
H |
0.236 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.372 |
2.302 |
0.000 |
2.332 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.698 |
0.485 |
0.000 |
y |
0.485 |
-23.164 |
0.000 |
z |
0.000 |
0.000 |
-25.752 |
|
Traceless |
| x | y | z |
x |
2.760 |
0.485 |
0.000 |
y |
0.485 |
0.561 |
0.000 |
z |
0.000 |
0.000 |
-3.321 |
|
Polar |
3z2-r2 | -6.642 |
x2-y2 | 1.466 |
xy | 0.485 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.435 |
-0.207 |
0.000 |
y |
-0.207 |
4.484 |
0.000 |
z |
0.000 |
0.000 |
4.456 |
<r2> (average value of r
2) Å
2
<r2> |
72.553 |
(<r2>)1/2 |
8.518 |