Vibrational Frequencies calculated at LSDA/cc-pVDZ
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 |
3150 |
3116 |
0.14 |
|
|
|
2 |
A1 |
3141 |
3106 |
6.83 |
|
|
|
3 |
A1 |
3120 |
3085 |
0.28 |
|
|
|
4 |
A1 |
1650 |
1631 |
54.16 |
|
|
|
5 |
A1 |
1499 |
1482 |
101.36 |
|
|
|
6 |
A1 |
1269 |
1255 |
63.83 |
|
|
|
7 |
A1 |
1116 |
1103 |
5.44 |
|
|
|
8 |
A1 |
1021 |
1010 |
1.81 |
|
|
|
9 |
A1 |
991 |
980 |
1.87 |
|
|
|
10 |
A1 |
819 |
810 |
19.65 |
|
|
|
11 |
A1 |
510 |
504 |
3.06 |
|
|
|
12 |
A2 |
936 |
926 |
0.00 |
|
|
|
13 |
A2 |
801 |
792 |
0.00 |
|
|
|
14 |
A2 |
413 |
408 |
0.00 |
|
|
|
15 |
B1 |
959 |
948 |
0.22 |
|
|
|
16 |
B1 |
881 |
872 |
8.79 |
|
|
|
17 |
B1 |
751 |
743 |
43.57 |
|
|
|
18 |
B1 |
687 |
680 |
25.40 |
|
|
|
19 |
B1 |
503 |
498 |
10.26 |
|
|
|
20 |
B1 |
235 |
232 |
0.02 |
|
|
|
21 |
B2 |
3148 |
3113 |
0.38 |
|
|
|
22 |
B2 |
3128 |
3093 |
4.84 |
|
|
|
23 |
B2 |
1649 |
1631 |
9.52 |
|
|
|
24 |
B2 |
1449 |
1433 |
0.80 |
|
|
|
25 |
B2 |
1432 |
1416 |
0.55 |
|
|
|
26 |
B2 |
1251 |
1237 |
0.58 |
|
|
|
27 |
B2 |
1120 |
1107 |
0.00 |
|
|
|
28 |
B2 |
1049 |
1038 |
10.77 |
|
|
|
29 |
B2 |
602 |
595 |
0.15 |
|
|
|
30 |
B2 |
396 |
391 |
1.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19835.4 cm
-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 19617.2 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 LSDA/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.103 |
|
|
|
2 |
C |
0.074 |
|
|
|
3 |
C |
-0.038 |
|
|
|
4 |
C |
-0.038 |
|
|
|
5 |
C |
-0.007 |
|
|
|
6 |
C |
-0.007 |
|
|
|
7 |
C |
-0.020 |
|
|
|
8 |
H |
0.033 |
|
|
|
9 |
H |
0.033 |
|
|
|
10 |
H |
0.026 |
|
|
|
11 |
H |
0.026 |
|
|
|
12 |
H |
0.021 |
|
|
|
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 |
-1.115 |
1.115 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.633 |
0.000 |
0.000 |
y |
0.000 |
-34.443 |
0.000 |
z |
0.000 |
0.000 |
-38.949 |
|
Traceless |
| x | y | z |
x |
-5.937 |
0.000 |
0.000 |
y |
0.000 |
6.348 |
0.000 |
z |
0.000 |
0.000 |
-0.411 |
|
Polar |
3z2-r2 | -0.822 |
x2-y2 | -8.190 |
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 |
3.699 |
0.000 |
0.000 |
y |
0.000 |
11.156 |
0.000 |
z |
0.000 |
0.000 |
11.338 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |