Vibrational Frequencies calculated at B2PLYP/6-311+G(3df,2p)
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 |
3229 |
3229 |
0.00 |
289.33 |
0.13 |
0.23 |
2 |
Ag |
1649 |
1649 |
0.00 |
4.86 |
0.75 |
0.86 |
3 |
Ag |
1273 |
1273 |
0.00 |
31.39 |
0.06 |
0.12 |
4 |
Ag |
1164 |
1164 |
0.00 |
7.72 |
0.59 |
0.74 |
5 |
Ag |
865 |
865 |
0.00 |
40.62 |
0.05 |
0.09 |
6 |
Ag |
454 |
454 |
0.00 |
5.67 |
0.32 |
0.48 |
7 |
Au |
972 |
972 |
0.00 |
0.00 |
0.00 |
0.00 |
8 |
Au |
433 |
433 |
0.00 |
0.00 |
0.51 |
0.68 |
9 |
B1g |
820 |
820 |
0.00 |
0.67 |
0.75 |
0.86 |
10 |
B1u |
3212 |
3212 |
3.69 |
0.00 |
0.37 |
0.54 |
11 |
B1u |
1540 |
1540 |
233.09 |
0.00 |
0.30 |
0.46 |
12 |
B1u |
1200 |
1200 |
208.28 |
0.00 |
0.49 |
0.66 |
13 |
B1u |
973 |
973 |
31.37 |
0.00 |
0.71 |
0.83 |
14 |
B1u |
717 |
717 |
41.10 |
0.00 |
0.59 |
0.75 |
15 |
B2g |
945 |
945 |
0.00 |
0.03 |
0.75 |
0.86 |
16 |
B2g |
670 |
670 |
0.00 |
1.25 |
0.75 |
0.86 |
17 |
B2g |
376 |
376 |
0.00 |
2.82 |
0.75 |
0.86 |
18 |
B2u |
3229 |
3229 |
0.06 |
0.00 |
0.21 |
0.35 |
19 |
B2u |
1446 |
1446 |
0.61 |
0.00 |
0.60 |
0.75 |
20 |
B2u |
1353 |
1353 |
0.01 |
0.00 |
0.72 |
0.83 |
21 |
B2u |
1108 |
1108 |
10.81 |
0.00 |
0.61 |
0.76 |
22 |
B2u |
351 |
351 |
4.52 |
0.00 |
0.64 |
0.78 |
23 |
B3g |
3217 |
3217 |
0.00 |
112.93 |
0.75 |
0.86 |
24 |
B3g |
1652 |
1652 |
0.00 |
8.73 |
0.75 |
0.86 |
25 |
B3g |
1308 |
1308 |
0.00 |
1.21 |
0.75 |
0.86 |
26 |
B3g |
640 |
640 |
0.00 |
5.55 |
0.75 |
0.86 |
27 |
B3g |
448 |
448 |
0.00 |
0.02 |
0.75 |
0.86 |
28 |
B3u |
862 |
862 |
74.52 |
0.00 |
0.75 |
0.00 |
29 |
B3u |
518 |
518 |
18.60 |
0.00 |
0.75 |
0.86 |
30 |
B3u |
160 |
160 |
1.76 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 18390.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18390.8 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 B2PLYP/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.112 |
|
|
|
2 |
C |
0.112 |
|
|
|
3 |
C |
0.077 |
|
|
|
4 |
C |
0.077 |
|
|
|
5 |
C |
0.077 |
|
|
|
6 |
C |
0.077 |
|
|
|
7 |
F |
-0.568 |
|
|
|
8 |
F |
-0.568 |
|
|
|
9 |
H |
0.151 |
|
|
|
10 |
H |
0.151 |
|
|
|
11 |
H |
0.151 |
|
|
|
12 |
H |
0.151 |
|
|
|
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 |
-46.962 |
0.000 |
0.000 |
y |
0.000 |
-37.380 |
0.000 |
z |
0.000 |
0.000 |
-52.587 |
|
Traceless |
| x | y | z |
x |
-1.978 |
0.000 |
0.000 |
y |
0.000 |
12.394 |
0.000 |
z |
0.000 |
0.000 |
-10.416 |
|
Polar |
3z2-r2 | -20.832 |
x2-y2 | -9.582 |
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 |
6.326 |
0.000 |
0.000 |
y |
0.000 |
11.768 |
0.000 |
z |
0.000 |
0.000 |
12.365 |
<r2> (average value of r
2) Å
2
<r2> |
254.534 |
(<r2>)1/2 |
15.954 |