Vibrational Frequencies calculated at B3LYP/TZVP
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 |
3094 |
2987 |
0.00 |
|
|
|
2 |
Ag |
1457 |
1407 |
0.00 |
|
|
|
3 |
Ag |
1140 |
1101 |
0.00 |
|
|
|
4 |
Ag |
1103 |
1065 |
0.00 |
|
|
|
5 |
Ag |
622 |
600 |
0.00 |
|
|
|
6 |
Ag |
359 |
347 |
0.00 |
|
|
|
7 |
Au |
1362 |
1315 |
24.39 |
|
|
|
8 |
Au |
1119 |
1081 |
438.24 |
|
|
|
9 |
Au |
209 |
202 |
2.87 |
|
|
|
10 |
Au |
78 |
75 |
2.54 |
|
|
|
11 |
Bg |
1392 |
1344 |
0.00 |
|
|
|
12 |
Bg |
1088 |
1050 |
0.00 |
|
|
|
13 |
Bg |
479 |
463 |
0.00 |
|
|
|
14 |
Bu |
3106 |
2998 |
39.70 |
|
|
|
15 |
Bu |
1328 |
1282 |
26.04 |
|
|
|
16 |
Bu |
1118 |
1080 |
238.12 |
|
|
|
17 |
Bu |
540 |
521 |
9.39 |
|
|
|
18 |
Bu |
416 |
402 |
53.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10004.7 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 9658.5 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.249 |
|
|
|
2 |
C |
0.249 |
|
|
|
3 |
H |
0.122 |
|
|
|
4 |
H |
0.122 |
|
|
|
5 |
F |
-0.185 |
|
|
|
6 |
F |
-0.185 |
|
|
|
7 |
F |
-0.185 |
|
|
|
8 |
F |
-0.185 |
|
|
|
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 |
-28.885 |
-3.137 |
0.000 |
y |
-3.137 |
-35.771 |
0.000 |
z |
0.000 |
0.000 |
-36.270 |
|
Traceless |
| x | y | z |
x |
7.136 |
-3.137 |
0.000 |
y |
-3.137 |
-3.193 |
0.000 |
z |
0.000 |
0.000 |
-3.942 |
|
Polar |
3z2-r2 | -7.884 |
x2-y2 | 6.886 |
xy | -3.137 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.736 |
0.066 |
0.000 |
y |
0.066 |
3.905 |
0.000 |
z |
0.000 |
0.000 |
4.121 |
<r2> (average value of r
2) Å
2
<r2> |
144.578 |
(<r2>)1/2 |
12.024 |