Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311G*
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 |
3811 |
3811 |
21.97 |
53.55 |
0.27 |
0.43 |
2 |
A |
3151 |
3151 |
44.81 |
53.94 |
0.73 |
0.85 |
3 |
A |
3130 |
3130 |
34.57 |
87.17 |
0.36 |
0.53 |
4 |
A |
3087 |
3087 |
31.89 |
111.60 |
0.14 |
0.25 |
5 |
A |
3034 |
3034 |
52.06 |
119.10 |
0.20 |
0.33 |
6 |
A |
1533 |
1533 |
3.74 |
4.63 |
0.74 |
0.85 |
7 |
A |
1526 |
1526 |
2.94 |
10.09 |
0.75 |
0.86 |
8 |
A |
1463 |
1463 |
39.41 |
4.73 |
0.48 |
0.64 |
9 |
A |
1437 |
1437 |
21.44 |
4.14 |
0.72 |
0.84 |
10 |
A |
1412 |
1412 |
2.54 |
8.28 |
0.73 |
0.85 |
11 |
A |
1290 |
1290 |
9.34 |
9.72 |
0.71 |
0.83 |
12 |
A |
1246 |
1246 |
21.48 |
5.79 |
0.75 |
0.86 |
13 |
A |
1150 |
1150 |
1.78 |
1.96 |
0.43 |
0.61 |
14 |
A |
1114 |
1114 |
94.22 |
3.90 |
0.74 |
0.85 |
15 |
A |
1061 |
1061 |
58.99 |
2.39 |
0.71 |
0.83 |
16 |
A |
910 |
910 |
16.46 |
5.36 |
0.36 |
0.53 |
17 |
A |
877 |
877 |
41.07 |
4.46 |
0.40 |
0.57 |
18 |
A |
526 |
526 |
13.16 |
1.12 |
0.74 |
0.85 |
19 |
A |
442 |
442 |
145.36 |
2.86 |
0.74 |
0.85 |
20 |
A |
324 |
324 |
17.55 |
0.41 |
0.60 |
0.75 |
21 |
A |
162 |
162 |
12.42 |
0.04 |
0.30 |
0.46 |
Unscaled Zero Point Vibrational Energy (zpe) 16343.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16343.1 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 B2PLYP=FULLultrafine/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.221 |
|
|
|
2 |
C |
-0.115 |
|
|
|
3 |
O |
-0.563 |
|
|
|
4 |
F |
-0.298 |
|
|
|
5 |
H |
0.210 |
|
|
|
6 |
H |
0.197 |
|
|
|
7 |
H |
0.194 |
|
|
|
8 |
H |
0.202 |
|
|
|
9 |
H |
0.393 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.628 |
1.336 |
0.277 |
1.502 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.584 |
-1.023 |
1.528 |
y |
-1.023 |
-20.784 |
-0.469 |
z |
1.528 |
-0.469 |
-23.656 |
|
Traceless |
| x | y | z |
x |
-7.364 |
-1.023 |
1.528 |
y |
-1.023 |
5.837 |
-0.469 |
z |
1.528 |
-0.469 |
1.528 |
|
Polar |
3z2-r2 | 3.055 |
x2-y2 | -8.801 |
xy | -1.023 |
xz | 1.528 |
yz | -0.469 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.043 |
-0.086 |
0.019 |
y |
-0.086 |
4.240 |
0.032 |
z |
0.019 |
0.032 |
3.766 |
<r2> (average value of r
2) Å
2
<r2> |
80.379 |
(<r2>)1/2 |
8.965 |