Vibrational Frequencies calculated at B97D3/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 |
3715 |
3715 |
33.70 |
82.95 |
0.19 |
0.31 |
2 |
A |
3079 |
3079 |
33.54 |
69.86 |
0.50 |
0.67 |
3 |
A |
2981 |
2981 |
63.11 |
126.71 |
0.10 |
0.18 |
4 |
A |
1466 |
1466 |
2.54 |
4.04 |
0.74 |
0.85 |
5 |
A |
1388 |
1388 |
32.43 |
2.66 |
0.60 |
0.75 |
6 |
A |
1354 |
1354 |
5.29 |
2.18 |
0.40 |
0.57 |
7 |
A |
1216 |
1216 |
6.02 |
3.64 |
0.55 |
0.71 |
8 |
A |
1095 |
1095 |
116.49 |
5.73 |
0.11 |
0.20 |
9 |
A |
1032 |
1032 |
83.06 |
0.58 |
0.26 |
0.41 |
10 |
A |
914 |
914 |
197.53 |
4.27 |
0.40 |
0.57 |
11 |
A |
514 |
514 |
26.16 |
1.21 |
0.46 |
0.63 |
12 |
A |
390 |
390 |
100.96 |
2.01 |
0.72 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 9571.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9571.4 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 B97D3/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.690 |
|
|
|
2 |
F |
-0.646 |
|
|
|
3 |
O |
-0.724 |
|
|
|
4 |
H |
-0.326 |
|
|
|
5 |
H |
-0.303 |
|
|
|
6 |
H |
0.309 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.909 |
0.867 |
1.413 |
1.891 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.335 |
1.758 |
-1.947 |
y |
1.758 |
-16.141 |
-1.399 |
z |
-1.947 |
-1.399 |
-16.152 |
|
Traceless |
| x | y | z |
x |
-4.188 |
1.758 |
-1.947 |
y |
1.758 |
2.102 |
-1.399 |
z |
-1.947 |
-1.399 |
2.086 |
|
Polar |
3z2-r2 | 4.171 |
x2-y2 | -4.194 |
xy | 1.758 |
xz | -1.947 |
yz | -1.399 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.785 |
0.123 |
-0.039 |
y |
0.123 |
3.442 |
-0.047 |
z |
-0.039 |
-0.047 |
3.232 |
<r2> (average value of r
2) Å
2
<r2> |
43.617 |
(<r2>)1/2 |
6.604 |