Vibrational Frequencies calculated at B3LYP/SDD
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 |
3253 |
3127 |
4.40 |
|
|
|
2 |
A1 |
3230 |
3105 |
11.06 |
|
|
|
3 |
A1 |
1652 |
1589 |
12.03 |
|
|
|
4 |
A1 |
1528 |
1469 |
137.91 |
|
|
|
5 |
A1 |
1373 |
1320 |
0.04 |
|
|
|
6 |
A1 |
1272 |
1222 |
81.96 |
|
|
|
7 |
A1 |
1199 |
1153 |
1.45 |
|
|
|
8 |
A1 |
1045 |
1005 |
9.92 |
|
|
|
9 |
A1 |
749 |
720 |
33.34 |
|
|
|
10 |
A1 |
575 |
553 |
5.88 |
|
|
|
11 |
A1 |
272 |
261 |
0.56 |
|
|
|
12 |
A2 |
1018 |
979 |
0.00 |
|
|
|
13 |
A2 |
881 |
847 |
0.00 |
|
|
|
14 |
A2 |
725 |
697 |
0.00 |
|
|
|
15 |
A2 |
559 |
538 |
0.00 |
|
|
|
16 |
A2 |
184 |
177 |
0.00 |
|
|
|
17 |
B1 |
971 |
934 |
5.22 |
|
|
|
18 |
B1 |
792 |
761 |
120.68 |
|
|
|
19 |
B1 |
461 |
444 |
5.36 |
|
|
|
20 |
B1 |
284 |
273 |
0.00 |
|
|
|
21 |
B2 |
3243 |
3118 |
4.76 |
|
|
|
22 |
B2 |
3215 |
3091 |
2.15 |
|
|
|
23 |
B2 |
1646 |
1582 |
4.12 |
|
|
|
24 |
B2 |
1481 |
1424 |
12.41 |
|
|
|
25 |
B2 |
1294 |
1243 |
0.04 |
|
|
|
26 |
B2 |
1197 |
1150 |
17.30 |
|
|
|
27 |
B2 |
1113 |
1070 |
35.86 |
|
|
|
28 |
B2 |
846 |
813 |
18.17 |
|
|
|
29 |
B2 |
533 |
513 |
3.45 |
|
|
|
30 |
B2 |
426 |
410 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18508.8 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 17792.5 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/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.210 |
|
|
|
2 |
C |
0.210 |
|
|
|
3 |
C |
-0.298 |
|
|
|
4 |
C |
-0.181 |
|
|
|
5 |
C |
-0.181 |
|
|
|
6 |
C |
-0.298 |
|
|
|
7 |
F |
-0.219 |
|
|
|
8 |
F |
-0.219 |
|
|
|
9 |
H |
0.255 |
|
|
|
10 |
H |
0.233 |
|
|
|
11 |
H |
0.233 |
|
|
|
12 |
H |
0.255 |
|
|
|
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 |
3.821 |
3.821 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.863 |
0.000 |
0.000 |
y |
0.000 |
-40.693 |
0.000 |
z |
0.000 |
0.000 |
-45.536 |
|
Traceless |
| x | y | z |
x |
-3.748 |
0.000 |
0.000 |
y |
0.000 |
5.507 |
0.000 |
z |
0.000 |
0.000 |
-1.759 |
|
Polar |
3z2-r2 | -3.517 |
x2-y2 | -6.170 |
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 |
3.768 |
0.000 |
0.000 |
y |
0.000 |
10.433 |
0.000 |
z |
0.000 |
0.000 |
10.998 |
<r2> (average value of r
2) Å
2
<r2> |
236.829 |
(<r2>)1/2 |
15.389 |