Vibrational Frequencies calculated at B97D3/6-31G**
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 |
3723 |
3723 |
18.36 |
58.21 |
0.23 |
0.38 |
2 |
A |
3046 |
3046 |
59.87 |
56.73 |
0.62 |
0.76 |
3 |
A |
3037 |
3037 |
38.08 |
94.10 |
0.41 |
0.58 |
4 |
A |
2984 |
2984 |
42.06 |
115.34 |
0.14 |
0.24 |
5 |
A |
2932 |
2932 |
61.62 |
119.41 |
0.22 |
0.36 |
6 |
A |
1486 |
1486 |
2.38 |
5.71 |
0.72 |
0.83 |
7 |
A |
1479 |
1479 |
2.05 |
14.40 |
0.73 |
0.84 |
8 |
A |
1415 |
1415 |
45.04 |
7.52 |
0.68 |
0.81 |
9 |
A |
1392 |
1392 |
23.11 |
6.69 |
0.74 |
0.85 |
10 |
A |
1368 |
1368 |
0.57 |
9.33 |
0.75 |
0.86 |
11 |
A |
1245 |
1245 |
7.50 |
11.94 |
0.73 |
0.84 |
12 |
A |
1210 |
1210 |
16.42 |
7.94 |
0.75 |
0.86 |
13 |
A |
1117 |
1117 |
4.17 |
1.86 |
0.32 |
0.49 |
14 |
A |
1066 |
1066 |
92.96 |
3.73 |
0.74 |
0.85 |
15 |
A |
1033 |
1033 |
55.69 |
1.74 |
0.55 |
0.71 |
16 |
A |
883 |
883 |
15.02 |
5.67 |
0.43 |
0.60 |
17 |
A |
851 |
851 |
31.64 |
5.57 |
0.39 |
0.56 |
18 |
A |
514 |
514 |
8.08 |
1.23 |
0.74 |
0.85 |
19 |
A |
437 |
437 |
125.55 |
3.40 |
0.74 |
0.85 |
20 |
A |
316 |
316 |
9.98 |
0.30 |
0.62 |
0.77 |
21 |
A |
157 |
157 |
11.08 |
0.03 |
0.42 |
0.60 |
Unscaled Zero Point Vibrational Energy (zpe) 15843.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15843.9 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 B97D3/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.012 |
|
|
|
2 |
C |
0.090 |
|
|
|
3 |
O |
-0.523 |
|
|
|
4 |
F |
-0.316 |
|
|
|
5 |
H |
0.115 |
|
|
|
6 |
H |
0.102 |
|
|
|
7 |
H |
0.097 |
|
|
|
8 |
H |
0.112 |
|
|
|
9 |
H |
0.310 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.659 |
1.165 |
0.204 |
1.354 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.389 |
-0.687 |
1.331 |
y |
-0.687 |
-20.574 |
-0.416 |
z |
1.331 |
-0.416 |
-23.248 |
|
Traceless |
| x | y | z |
x |
-6.478 |
-0.687 |
1.331 |
y |
-0.687 |
5.245 |
-0.416 |
z |
1.331 |
-0.416 |
1.233 |
|
Polar |
3z2-r2 | 2.467 |
x2-y2 | -7.815 |
xy | -0.687 |
xz | 1.331 |
yz | -0.416 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.180 |
-0.121 |
-0.012 |
y |
-0.121 |
4.360 |
0.049 |
z |
-0.012 |
0.049 |
3.807 |
<r2> (average value of r
2) Å
2
<r2> |
80.702 |
(<r2>)1/2 |
8.983 |