Vibrational Frequencies calculated at PBEPBEultrafine/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 |
3609 |
3550 |
16.75 |
56.87 |
0.23 |
0.37 |
2 |
A |
3036 |
2986 |
43.97 |
63.80 |
0.42 |
0.59 |
3 |
A |
3030 |
2980 |
37.13 |
84.90 |
0.52 |
0.69 |
4 |
A |
2975 |
2926 |
36.51 |
109.44 |
0.14 |
0.25 |
5 |
A |
2917 |
2869 |
56.41 |
117.00 |
0.23 |
0.37 |
6 |
A |
1482 |
1457 |
2.80 |
5.94 |
0.72 |
0.84 |
7 |
A |
1473 |
1449 |
1.90 |
14.49 |
0.73 |
0.84 |
8 |
A |
1409 |
1385 |
52.54 |
8.93 |
0.68 |
0.81 |
9 |
A |
1383 |
1360 |
17.23 |
7.49 |
0.74 |
0.85 |
10 |
A |
1358 |
1336 |
0.21 |
8.90 |
0.74 |
0.85 |
11 |
A |
1233 |
1213 |
7.74 |
12.45 |
0.73 |
0.84 |
12 |
A |
1203 |
1183 |
14.06 |
8.73 |
0.75 |
0.86 |
13 |
A |
1114 |
1096 |
8.89 |
2.03 |
0.35 |
0.52 |
14 |
A |
1072 |
1054 |
87.03 |
3.61 |
0.73 |
0.85 |
15 |
A |
1038 |
1020 |
51.96 |
1.86 |
0.53 |
0.69 |
16 |
A |
885 |
871 |
12.99 |
6.49 |
0.39 |
0.56 |
17 |
A |
854 |
840 |
27.87 |
4.42 |
0.49 |
0.65 |
18 |
A |
510 |
502 |
7.73 |
1.22 |
0.74 |
0.85 |
19 |
A |
455 |
447 |
128.16 |
3.62 |
0.75 |
0.85 |
20 |
A |
315 |
310 |
7.11 |
0.26 |
0.65 |
0.79 |
21 |
A |
159 |
157 |
11.45 |
0.04 |
0.42 |
0.59 |
Unscaled Zero Point Vibrational Energy (zpe) 15754.9 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 15494.9 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 PBEPBEultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.106 |
|
|
|
2 |
C |
-0.029 |
|
|
|
3 |
O |
-0.577 |
|
|
|
4 |
F |
-0.287 |
|
|
|
5 |
H |
0.162 |
|
|
|
6 |
H |
0.146 |
|
|
|
7 |
H |
0.144 |
|
|
|
8 |
H |
0.157 |
|
|
|
9 |
H |
0.389 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.752 |
1.149 |
0.200 |
1.387 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.368 |
-0.487 |
1.235 |
y |
-0.487 |
-20.746 |
-0.423 |
z |
1.235 |
-0.423 |
-23.423 |
|
Traceless |
| x | y | z |
x |
-6.283 |
-0.487 |
1.235 |
y |
-0.487 |
5.149 |
-0.423 |
z |
1.235 |
-0.423 |
1.134 |
|
Polar |
3z2-r2 | 2.268 |
x2-y2 | -7.622 |
xy | -0.487 |
xz | 1.235 |
yz | -0.423 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.178 |
-0.124 |
-0.008 |
y |
-0.124 |
4.345 |
0.055 |
z |
-0.008 |
0.055 |
3.787 |
<r2> (average value of r
2) Å
2
<r2> |
80.092 |
(<r2>)1/2 |
8.949 |