Vibrational Frequencies calculated at PBEPBE/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 |
3041 |
2899 |
37.55 |
41.59 |
0.52 |
0.68 |
2 |
A |
3012 |
2872 |
1.61 |
134.66 |
0.13 |
0.23 |
3 |
A |
2983 |
2845 |
0.01 |
125.72 |
0.08 |
0.15 |
4 |
A |
1513 |
1443 |
2.41 |
22.08 |
0.73 |
0.85 |
5 |
A |
1472 |
1404 |
8.91 |
12.19 |
0.75 |
0.86 |
6 |
A |
1421 |
1355 |
5.40 |
6.13 |
0.75 |
0.86 |
7 |
A |
1305 |
1244 |
0.64 |
27.76 |
0.72 |
0.84 |
8 |
A |
1230 |
1173 |
0.00 |
15.74 |
0.74 |
0.85 |
9 |
A |
1097 |
1046 |
6.55 |
3.48 |
0.74 |
0.85 |
10 |
A |
986 |
940 |
31.45 |
5.07 |
0.65 |
0.79 |
11 |
A |
870 |
830 |
0.79 |
10.09 |
0.16 |
0.27 |
12 |
A |
531 |
507 |
2.51 |
0.94 |
0.71 |
0.83 |
13 |
A |
258 |
246 |
3.60 |
0.36 |
0.55 |
0.71 |
14 |
A |
95 |
91 |
2.42 |
0.05 |
0.56 |
0.72 |
15 |
B |
3070 |
2927 |
23.36 |
32.32 |
0.75 |
0.86 |
16 |
B |
3033 |
2892 |
22.89 |
78.35 |
0.75 |
0.86 |
17 |
B |
2981 |
2843 |
78.93 |
37.38 |
0.75 |
0.86 |
18 |
B |
1531 |
1460 |
7.56 |
0.06 |
0.75 |
0.86 |
19 |
B |
1390 |
1326 |
11.11 |
2.03 |
0.75 |
0.86 |
20 |
B |
1371 |
1307 |
2.91 |
3.70 |
0.75 |
0.86 |
21 |
B |
1218 |
1162 |
5.62 |
3.95 |
0.75 |
0.86 |
22 |
B |
1099 |
1048 |
15.09 |
0.08 |
0.75 |
0.86 |
23 |
B |
1050 |
1001 |
36.17 |
3.53 |
0.75 |
0.86 |
24 |
B |
962 |
917 |
19.68 |
5.13 |
0.75 |
0.86 |
25 |
B |
770 |
734 |
3.71 |
0.57 |
0.75 |
0.86 |
26 |
B |
380 |
362 |
6.25 |
0.35 |
0.75 |
0.86 |
27 |
B |
211 |
201 |
14.95 |
0.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 19439.4 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 18535.4 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 PBEPBE/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.514 |
|
|
|
2 |
C |
-0.114 |
|
|
|
3 |
C |
-0.114 |
|
|
|
4 |
F |
-0.264 |
|
|
|
5 |
F |
-0.264 |
|
|
|
6 |
H |
0.222 |
|
|
|
7 |
H |
0.222 |
|
|
|
8 |
H |
0.213 |
|
|
|
9 |
H |
0.200 |
|
|
|
10 |
H |
0.213 |
|
|
|
11 |
H |
0.200 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.933 |
1.933 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.407 |
-3.352 |
0.000 |
y |
-3.352 |
-28.097 |
0.000 |
z |
0.000 |
0.000 |
-29.321 |
|
Traceless |
| x | y | z |
x |
-2.699 |
-3.352 |
0.000 |
y |
-3.352 |
2.268 |
0.000 |
z |
0.000 |
0.000 |
0.431 |
|
Polar |
3z2-r2 | 0.862 |
x2-y2 | -3.311 |
xy | -3.352 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.579 |
-0.024 |
0.000 |
y |
-0.024 |
5.082 |
0.000 |
z |
0.000 |
0.000 |
4.534 |
<r2> (average value of r
2) Å
2
<r2> |
125.076 |
(<r2>)1/2 |
11.184 |