Vibrational Frequencies calculated at PBE1PBE/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 |
3830 |
3682 |
43.89 |
73.66 |
0.29 |
0.45 |
2 |
A |
3130 |
3009 |
46.32 |
78.87 |
0.47 |
0.64 |
3 |
A |
3027 |
2911 |
77.09 |
111.85 |
0.15 |
0.25 |
4 |
A |
1509 |
1451 |
5.21 |
8.47 |
0.72 |
0.84 |
5 |
A |
1448 |
1392 |
51.90 |
5.19 |
0.75 |
0.85 |
6 |
A |
1402 |
1348 |
11.82 |
5.06 |
0.75 |
0.86 |
7 |
A |
1260 |
1212 |
4.03 |
7.80 |
0.71 |
0.83 |
8 |
A |
1187 |
1142 |
168.81 |
2.70 |
0.33 |
0.50 |
9 |
A |
1081 |
1039 |
133.29 |
2.55 |
0.35 |
0.52 |
10 |
A |
1041 |
1001 |
77.48 |
2.36 |
0.70 |
0.83 |
11 |
A |
555 |
533 |
35.52 |
1.86 |
0.64 |
0.78 |
12 |
A |
396 |
380 |
112.84 |
4.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9932.5 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 9550.1 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 PBE1PBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.280 |
|
|
|
2 |
F |
-0.256 |
|
|
|
3 |
O |
-0.248 |
|
|
|
4 |
H |
0.024 |
|
|
|
5 |
H |
0.046 |
|
|
|
6 |
H |
0.153 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.739 |
0.615 |
1.407 |
1.704 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.481 |
1.620 |
-1.821 |
y |
1.620 |
-15.334 |
-1.362 |
z |
-1.821 |
-1.362 |
-15.707 |
|
Traceless |
| x | y | z |
x |
-3.961 |
1.620 |
-1.821 |
y |
1.620 |
2.260 |
-1.362 |
z |
-1.821 |
-1.362 |
1.701 |
|
Polar |
3z2-r2 | 3.402 |
x2-y2 | -4.147 |
xy | 1.620 |
xz | -1.821 |
yz | -1.362 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.416 |
0.217 |
-0.046 |
y |
0.217 |
2.369 |
-0.165 |
z |
-0.046 |
-0.165 |
2.281 |
<r2> (average value of r
2) Å
2
<r2> |
42.085 |
(<r2>)1/2 |
6.487 |