Vibrational Frequencies calculated at PBE1PBE/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 |
3839 |
3679 |
23.96 |
74.01 |
0.32 |
0.48 |
2 |
A |
3155 |
3024 |
47.25 |
71.03 |
0.46 |
0.63 |
3 |
A |
3048 |
2921 |
82.14 |
99.73 |
0.16 |
0.27 |
4 |
A |
1545 |
1481 |
3.47 |
7.73 |
0.74 |
0.85 |
5 |
A |
1482 |
1420 |
51.84 |
6.87 |
0.75 |
0.86 |
6 |
A |
1423 |
1364 |
16.89 |
6.17 |
0.74 |
0.85 |
7 |
A |
1286 |
1233 |
7.62 |
7.52 |
0.73 |
0.84 |
8 |
A |
1181 |
1132 |
164.16 |
2.71 |
0.29 |
0.45 |
9 |
A |
1095 |
1049 |
108.35 |
1.97 |
0.44 |
0.61 |
10 |
A |
1040 |
996 |
136.06 |
2.85 |
0.59 |
0.74 |
11 |
A |
563 |
540 |
55.04 |
1.91 |
0.63 |
0.77 |
12 |
A |
421 |
403 |
129.76 |
4.73 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10037.8 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 9621.2 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.020 |
|
|
|
2 |
F |
-0.273 |
|
|
|
3 |
O |
-0.535 |
|
|
|
4 |
H |
0.184 |
|
|
|
5 |
H |
0.207 |
|
|
|
6 |
H |
0.398 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.707 |
0.620 |
1.574 |
1.833 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.014 |
1.820 |
-2.042 |
y |
1.820 |
-15.406 |
-1.484 |
z |
-2.042 |
-1.484 |
-15.827 |
|
Traceless |
| x | y | z |
x |
-4.397 |
1.820 |
-2.042 |
y |
1.820 |
2.514 |
-1.484 |
z |
-2.042 |
-1.484 |
1.883 |
|
Polar |
3z2-r2 | 3.766 |
x2-y2 | -4.608 |
xy | 1.820 |
xz | -2.042 |
yz | -1.484 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.444 |
0.211 |
-0.044 |
y |
0.211 |
2.386 |
-0.159 |
z |
-0.044 |
-0.159 |
2.276 |
<r2> (average value of r
2) Å
2
<r2> |
42.163 |
(<r2>)1/2 |
6.493 |