Vibrational Frequencies calculated at B2PLYP/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 |
3836 |
3680 |
46.31 |
66.70 |
0.25 |
0.40 |
2 |
A |
3152 |
3024 |
35.49 |
64.06 |
0.49 |
0.66 |
3 |
A |
3061 |
2936 |
60.96 |
107.97 |
0.11 |
0.20 |
4 |
A |
1550 |
1487 |
1.75 |
4.97 |
0.72 |
0.84 |
5 |
A |
1464 |
1405 |
28.47 |
2.97 |
0.74 |
0.85 |
6 |
A |
1412 |
1355 |
19.15 |
3.48 |
0.74 |
0.85 |
7 |
A |
1281 |
1229 |
8.26 |
4.54 |
0.69 |
0.82 |
8 |
A |
1145 |
1099 |
123.01 |
3.91 |
0.21 |
0.35 |
9 |
A |
1079 |
1035 |
118.11 |
1.02 |
0.43 |
0.60 |
10 |
A |
1020 |
978 |
137.60 |
3.08 |
0.55 |
0.71 |
11 |
A |
544 |
522 |
28.09 |
1.73 |
0.58 |
0.73 |
12 |
A |
390 |
374 |
113.11 |
3.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9967.1 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9562.4 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.230 |
|
|
|
2 |
F |
-0.244 |
|
|
|
3 |
O |
-0.309 |
|
|
|
4 |
H |
0.038 |
|
|
|
5 |
H |
0.071 |
|
|
|
6 |
H |
0.214 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.762 |
0.780 |
1.447 |
1.812 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.944 |
1.700 |
-1.935 |
y |
1.700 |
-15.781 |
-1.369 |
z |
-1.935 |
-1.369 |
-15.949 |
|
Traceless |
| x | y | z |
x |
-4.079 |
1.700 |
-1.935 |
y |
1.700 |
2.166 |
-1.369 |
z |
-1.935 |
-1.369 |
1.913 |
|
Polar |
3z2-r2 | 3.826 |
x2-y2 | -4.163 |
xy | 1.700 |
xz | -1.935 |
yz | -1.369 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.897 |
0.167 |
-0.047 |
y |
0.167 |
2.725 |
-0.116 |
z |
-0.047 |
-0.116 |
2.595 |
<r2> (average value of r
2) Å
2
<r2> |
42.500 |
(<r2>)1/2 |
6.519 |