Vibrational Frequencies calculated at SVWN/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 |
Ag |
2968 |
2944 |
0.00 |
|
|
|
2 |
Ag |
1414 |
1402 |
0.00 |
|
|
|
3 |
Ag |
1136 |
1127 |
0.00 |
|
|
|
4 |
Ag |
1101 |
1092 |
0.00 |
|
|
|
5 |
Ag |
622 |
617 |
0.00 |
|
|
|
6 |
Ag |
354 |
351 |
0.00 |
|
|
|
7 |
Au |
1287 |
1277 |
110.42 |
|
|
|
8 |
Au |
1175 |
1166 |
305.40 |
|
|
|
9 |
Au |
185 |
183 |
2.00 |
|
|
|
10 |
Au |
69 |
69 |
1.73 |
|
|
|
11 |
Bg |
1313 |
1302 |
0.00 |
|
|
|
12 |
Bg |
1134 |
1125 |
0.00 |
|
|
|
13 |
Bg |
474 |
470 |
0.00 |
|
|
|
14 |
Bu |
2979 |
2956 |
59.19 |
|
|
|
15 |
Bu |
1242 |
1232 |
27.68 |
|
|
|
16 |
Bu |
1157 |
1148 |
199.43 |
|
|
|
17 |
Bu |
538 |
533 |
8.12 |
|
|
|
18 |
Bu |
377 |
374 |
39.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9761.6 cm
-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 9684.5 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 SVWN/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.204 |
|
|
|
2 |
C |
0.204 |
|
|
|
3 |
H |
0.064 |
|
|
|
4 |
H |
0.064 |
|
|
|
5 |
F |
-0.134 |
|
|
|
6 |
F |
-0.134 |
|
|
|
7 |
F |
-0.134 |
|
|
|
8 |
F |
-0.134 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.550 |
-2.158 |
0.000 |
y |
-2.158 |
-33.972 |
0.000 |
z |
0.000 |
0.000 |
-34.098 |
|
Traceless |
| x | y | z |
x |
5.485 |
-2.158 |
0.000 |
y |
-2.158 |
-2.648 |
0.000 |
z |
0.000 |
0.000 |
-2.837 |
|
Polar |
3z2-r2 | -5.674 |
x2-y2 | 5.422 |
xy | -2.158 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.646 |
-0.077 |
0.000 |
y |
-0.077 |
3.507 |
0.000 |
z |
0.000 |
0.000 |
3.580 |
<r2> (average value of r
2) Å
2
<r2> |
140.940 |
(<r2>)1/2 |
11.872 |