Vibrational Frequencies calculated at BLYP/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 |
A1 |
3155 |
3134 |
0.03 |
|
|
|
2 |
A1 |
3138 |
3118 |
19.70 |
|
|
|
3 |
A1 |
3115 |
3095 |
0.03 |
|
|
|
4 |
A1 |
1580 |
1569 |
45.89 |
|
|
|
5 |
A1 |
1505 |
1496 |
45.53 |
|
|
|
6 |
A1 |
1258 |
1250 |
46.44 |
|
|
|
7 |
A1 |
1187 |
1179 |
5.93 |
|
|
|
8 |
A1 |
1024 |
1017 |
0.49 |
|
|
|
9 |
A1 |
1005 |
998 |
2.12 |
|
|
|
10 |
A1 |
812 |
806 |
12.54 |
|
|
|
11 |
A1 |
525 |
522 |
2.77 |
|
|
|
12 |
A2 |
969 |
963 |
0.00 |
|
|
|
13 |
A2 |
829 |
824 |
0.00 |
|
|
|
14 |
A2 |
428 |
425 |
0.00 |
|
|
|
15 |
B1 |
991 |
984 |
1.73 |
|
|
|
16 |
B1 |
914 |
908 |
13.58 |
|
|
|
17 |
B1 |
767 |
762 |
50.82 |
|
|
|
18 |
B1 |
710 |
705 |
38.32 |
|
|
|
19 |
B1 |
512 |
508 |
9.10 |
|
|
|
20 |
B1 |
240 |
239 |
0.03 |
|
|
|
21 |
B2 |
3151 |
3131 |
8.02 |
|
|
|
22 |
B2 |
3124 |
3104 |
10.32 |
|
|
|
23 |
B2 |
1563 |
1553 |
10.54 |
|
|
|
24 |
B2 |
1464 |
1455 |
1.46 |
|
|
|
25 |
B2 |
1338 |
1330 |
0.12 |
|
|
|
26 |
B2 |
1290 |
1282 |
0.01 |
|
|
|
27 |
B2 |
1197 |
1189 |
0.69 |
|
|
|
28 |
B2 |
1075 |
1068 |
7.03 |
|
|
|
29 |
B2 |
634 |
630 |
0.11 |
|
|
|
30 |
B2 |
378 |
376 |
1.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19939.7 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 19810.1 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 BLYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.256 |
|
|
|
2 |
C |
0.260 |
|
|
|
3 |
C |
-0.195 |
|
|
|
4 |
C |
-0.195 |
|
|
|
5 |
C |
-0.164 |
|
|
|
6 |
C |
-0.164 |
|
|
|
7 |
C |
-0.166 |
|
|
|
8 |
H |
0.184 |
|
|
|
9 |
H |
0.184 |
|
|
|
10 |
H |
0.172 |
|
|
|
11 |
H |
0.172 |
|
|
|
12 |
H |
0.167 |
|
|
|
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 |
-1.257 |
1.257 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.128 |
0.000 |
0.000 |
y |
0.000 |
-34.317 |
0.000 |
z |
0.000 |
0.000 |
-39.049 |
|
Traceless |
| x | y | z |
x |
-6.446 |
0.000 |
0.000 |
y |
0.000 |
6.772 |
0.000 |
z |
0.000 |
0.000 |
-0.326 |
|
Polar |
3z2-r2 | -0.652 |
x2-y2 | -8.812 |
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 |
2.337 |
0.000 |
0.000 |
y |
0.000 |
10.132 |
0.000 |
z |
0.000 |
0.000 |
10.602 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |