Vibrational Frequencies calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ
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 |
3813 |
3813 |
41.71 |
59.11 |
0.14 |
0.24 |
2 |
A |
3153 |
3153 |
27.04 |
48.33 |
0.74 |
0.85 |
3 |
A |
3120 |
3120 |
25.73 |
82.89 |
0.36 |
0.53 |
4 |
A |
3082 |
3082 |
24.79 |
137.11 |
0.09 |
0.17 |
5 |
A |
3043 |
3043 |
39.73 |
133.55 |
0.11 |
0.21 |
6 |
A |
1484 |
1484 |
3.80 |
2.07 |
0.73 |
0.85 |
7 |
A |
1478 |
1478 |
4.89 |
6.63 |
0.75 |
0.85 |
8 |
A |
1424 |
1424 |
27.29 |
2.88 |
0.22 |
0.36 |
9 |
A |
1390 |
1390 |
16.87 |
1.96 |
0.72 |
0.84 |
10 |
A |
1368 |
1368 |
0.44 |
2.79 |
0.54 |
0.70 |
11 |
A |
1257 |
1257 |
9.90 |
4.27 |
0.68 |
0.81 |
12 |
A |
1218 |
1218 |
10.97 |
2.97 |
0.69 |
0.81 |
13 |
A |
1120 |
1120 |
7.23 |
3.16 |
0.15 |
0.25 |
14 |
A |
1103 |
1103 |
85.19 |
2.39 |
0.71 |
0.83 |
15 |
A |
1032 |
1032 |
72.44 |
3.42 |
0.59 |
0.74 |
16 |
A |
894 |
894 |
17.17 |
6.14 |
0.21 |
0.35 |
17 |
A |
854 |
854 |
38.14 |
4.44 |
0.26 |
0.42 |
18 |
A |
514 |
514 |
10.60 |
0.75 |
0.70 |
0.83 |
19 |
A |
382 |
382 |
95.22 |
0.72 |
0.73 |
0.85 |
20 |
A |
312 |
312 |
27.60 |
0.42 |
0.32 |
0.49 |
21 |
A |
148 |
148 |
11.02 |
0.11 |
0.45 |
0.62 |
Unscaled Zero Point Vibrational Energy (zpe) 16094.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16094.7 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/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.324 |
|
|
|
2 |
C |
1.597 |
|
|
|
3 |
O |
-0.838 |
|
|
|
4 |
F |
-0.552 |
|
|
|
5 |
H |
-0.566 |
|
|
|
6 |
H |
-0.483 |
|
|
|
7 |
H |
-0.416 |
|
|
|
8 |
H |
-0.430 |
|
|
|
9 |
H |
0.365 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.459 |
1.501 |
0.243 |
1.588 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.898 |
-1.125 |
1.643 |
y |
-1.125 |
-21.413 |
-0.438 |
z |
1.643 |
-0.438 |
-24.101 |
|
Traceless |
| x | y | z |
x |
-7.141 |
-1.125 |
1.643 |
y |
-1.125 |
5.587 |
-0.438 |
z |
1.643 |
-0.438 |
1.554 |
|
Polar |
3z2-r2 | 3.108 |
x2-y2 | -8.485 |
xy | -1.125 |
xz | 1.643 |
yz | -0.438 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.242 |
-0.122 |
0.040 |
y |
-0.122 |
5.216 |
0.042 |
z |
0.040 |
0.042 |
4.758 |
<r2> (average value of r
2) Å
2
<r2> |
82.047 |
(<r2>)1/2 |
9.058 |