Vibrational Frequencies calculated at M06-2X/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 |
3845 |
3845 |
53.80 |
67.86 |
0.29 |
0.45 |
2 |
A |
3150 |
3150 |
44.14 |
78.89 |
0.48 |
0.65 |
3 |
A |
3054 |
3054 |
71.29 |
116.22 |
0.14 |
0.25 |
4 |
A |
1520 |
1520 |
5.02 |
8.44 |
0.73 |
0.84 |
5 |
A |
1463 |
1463 |
55.51 |
4.59 |
0.75 |
0.86 |
6 |
A |
1401 |
1401 |
15.39 |
5.51 |
0.75 |
0.86 |
7 |
A |
1270 |
1270 |
5.32 |
7.52 |
0.71 |
0.83 |
8 |
A |
1197 |
1197 |
176.80 |
2.96 |
0.37 |
0.54 |
9 |
A |
1103 |
1103 |
152.36 |
3.05 |
0.37 |
0.54 |
10 |
A |
1054 |
1054 |
49.03 |
1.91 |
0.74 |
0.85 |
11 |
A |
557 |
557 |
34.69 |
1.76 |
0.65 |
0.78 |
12 |
A |
370 |
370 |
119.10 |
4.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9991.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9991.9 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 M06-2X/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.308 |
|
|
|
2 |
F |
-0.264 |
|
|
|
3 |
O |
-0.271 |
|
|
|
4 |
H |
0.021 |
|
|
|
5 |
H |
0.042 |
|
|
|
6 |
H |
0.163 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.672 |
0.667 |
1.418 |
1.705 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.705 |
1.668 |
-1.798 |
y |
1.668 |
-15.266 |
-1.377 |
z |
-1.798 |
-1.377 |
-15.735 |
|
Traceless |
| x | y | z |
x |
-4.204 |
1.668 |
-1.798 |
y |
1.668 |
2.454 |
-1.377 |
z |
-1.798 |
-1.377 |
1.750 |
|
Polar |
3z2-r2 | 3.500 |
x2-y2 | -4.439 |
xy | 1.668 |
xz | -1.798 |
yz | -1.377 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.357 |
0.213 |
-0.042 |
y |
0.213 |
2.349 |
-0.169 |
z |
-0.042 |
-0.169 |
2.273 |
<r2> (average value of r
2) Å
2
<r2> |
42.022 |
(<r2>)1/2 |
6.482 |