Vibrational Frequencies calculated at B3LYP/STO-3G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3477 |
3103 |
11.73 |
|
|
|
2 |
A1 |
3455 |
3083 |
0.00 |
|
|
|
3 |
A1 |
1709 |
1525 |
9.23 |
|
|
|
4 |
A1 |
1584 |
1414 |
90.73 |
|
|
|
5 |
A1 |
1442 |
1287 |
5.32 |
|
|
|
6 |
A1 |
1347 |
1202 |
15.66 |
|
|
|
7 |
A1 |
1136 |
1014 |
1.55 |
|
|
|
8 |
A1 |
864 |
771 |
1.22 |
|
|
|
9 |
A1 |
711 |
635 |
2.90 |
|
|
|
10 |
A1 |
475 |
424 |
0.02 |
|
|
|
11 |
A1 |
287 |
256 |
0.73 |
|
|
|
12 |
A2 |
924 |
825 |
0.00 |
|
|
|
13 |
A2 |
577 |
515 |
0.00 |
|
|
|
14 |
A2 |
248 |
221 |
0.00 |
|
|
|
15 |
B1 |
1024 |
914 |
1.00 |
|
|
|
16 |
B1 |
808 |
721 |
34.03 |
|
|
|
17 |
B1 |
711 |
634 |
0.03 |
|
|
|
18 |
B1 |
541 |
483 |
0.04 |
|
|
|
19 |
B1 |
303 |
271 |
0.03 |
|
|
|
20 |
B1 |
145 |
129 |
0.01 |
|
|
|
21 |
B2 |
3467 |
3094 |
10.97 |
|
|
|
22 |
B2 |
1699 |
1516 |
47.80 |
|
|
|
23 |
B2 |
1594 |
1422 |
76.53 |
|
|
|
24 |
B2 |
1361 |
1215 |
19.45 |
|
|
|
25 |
B2 |
1288 |
1149 |
0.51 |
|
|
|
26 |
B2 |
1241 |
1107 |
0.13 |
|
|
|
27 |
B2 |
1078 |
962 |
19.73 |
|
|
|
28 |
B2 |
571 |
510 |
2.16 |
|
|
|
29 |
B2 |
503 |
449 |
0.00 |
|
|
|
30 |
B2 |
243 |
217 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17406.5 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 15533.5 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.053 |
|
|
|
2 |
C |
0.077 |
|
|
|
3 |
C |
0.077 |
|
|
|
4 |
C |
-0.105 |
|
|
|
5 |
C |
-0.105 |
|
|
|
6 |
C |
-0.080 |
|
|
|
7 |
F |
-0.056 |
|
|
|
8 |
F |
-0.058 |
|
|
|
9 |
F |
-0.058 |
|
|
|
10 |
H |
0.085 |
|
|
|
11 |
H |
0.085 |
|
|
|
12 |
H |
0.084 |
|
|
|
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 |
-0.772 |
0.772 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.396 |
0.000 |
0.000 |
y |
0.000 |
-43.275 |
0.000 |
z |
0.000 |
0.000 |
-42.276 |
|
Traceless |
| x | y | z |
x |
-1.620 |
0.000 |
0.000 |
y |
0.000 |
0.061 |
0.000 |
z |
0.000 |
0.000 |
1.559 |
|
Polar |
3z2-r2 | 3.118 |
x2-y2 | -1.121 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.026 |
0.000 |
0.000 |
y |
0.000 |
8.369 |
0.000 |
z |
0.000 |
0.000 |
8.277 |
<r2> (average value of r
2) Å
2
<r2> |
299.382 |
(<r2>)1/2 |
17.303 |