Vibrational Frequencies calculated at B3LYP/3-21G
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 |
3445 |
3324 |
5.34 |
53.63 |
0.24 |
0.39 |
2 |
A |
3131 |
3021 |
39.47 |
61.71 |
0.46 |
0.63 |
3 |
A |
3124 |
3014 |
28.19 |
76.50 |
0.46 |
0.63 |
4 |
A |
3073 |
2965 |
27.52 |
91.32 |
0.17 |
0.29 |
5 |
A |
3009 |
2903 |
48.77 |
103.94 |
0.25 |
0.41 |
6 |
A |
1567 |
1512 |
2.19 |
6.93 |
0.73 |
0.84 |
7 |
A |
1563 |
1508 |
1.31 |
17.97 |
0.74 |
0.85 |
8 |
A |
1446 |
1396 |
32.45 |
6.45 |
0.64 |
0.78 |
9 |
A |
1433 |
1383 |
26.43 |
8.52 |
0.74 |
0.85 |
10 |
A |
1415 |
1365 |
5.39 |
13.89 |
0.75 |
0.86 |
11 |
A |
1268 |
1224 |
10.66 |
12.98 |
0.73 |
0.84 |
12 |
A |
1245 |
1202 |
15.30 |
12.63 |
0.75 |
0.86 |
13 |
A |
1135 |
1095 |
2.68 |
3.13 |
0.55 |
0.71 |
14 |
A |
1049 |
1012 |
43.34 |
5.55 |
0.67 |
0.80 |
15 |
A |
1021 |
985 |
40.31 |
0.85 |
0.57 |
0.73 |
16 |
A |
896 |
865 |
12.22 |
5.66 |
0.42 |
0.60 |
17 |
A |
876 |
845 |
28.49 |
7.22 |
0.29 |
0.45 |
18 |
A |
542 |
523 |
109.86 |
6.51 |
0.75 |
0.86 |
19 |
A |
507 |
489 |
61.01 |
1.25 |
0.74 |
0.85 |
20 |
A |
306 |
295 |
1.98 |
0.21 |
0.63 |
0.77 |
21 |
A |
179 |
173 |
14.53 |
0.11 |
0.58 |
0.73 |
Unscaled Zero Point Vibrational Energy (zpe) 16114.3 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 15548.6 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 B3LYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.173 |
|
|
|
2 |
C |
-0.108 |
|
|
|
3 |
O |
-0.548 |
|
|
|
4 |
F |
-0.298 |
|
|
|
5 |
H |
0.207 |
|
|
|
6 |
H |
0.187 |
|
|
|
7 |
H |
0.190 |
|
|
|
8 |
H |
0.207 |
|
|
|
9 |
H |
0.336 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.042 |
1.680 |
0.153 |
1.983 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.730 |
-0.216 |
1.356 |
y |
-0.216 |
-20.828 |
-0.393 |
z |
1.356 |
-0.393 |
-23.179 |
|
Traceless |
| x | y | z |
x |
-6.727 |
-0.216 |
1.356 |
y |
-0.216 |
5.126 |
-0.393 |
z |
1.356 |
-0.393 |
1.600 |
|
Polar |
3z2-r2 | 3.201 |
x2-y2 | -7.902 |
xy | -0.216 |
xz | 1.356 |
yz | -0.393 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.588 |
-0.065 |
-0.061 |
y |
-0.065 |
3.977 |
0.057 |
z |
-0.061 |
0.057 |
3.216 |
<r2> (average value of r
2) Å
2
<r2> |
78.965 |
(<r2>)1/2 |
8.886 |