Vibrational Frequencies calculated at B2PLYP/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 |
Ag |
3266 |
3266 |
0.00 |
229.41 |
0.16 |
0.28 |
2 |
Ag |
1665 |
1665 |
0.00 |
7.67 |
0.69 |
0.82 |
3 |
Ag |
1321 |
1321 |
0.00 |
13.31 |
0.22 |
0.37 |
4 |
Ag |
1214 |
1214 |
0.00 |
6.85 |
0.69 |
0.81 |
5 |
Ag |
873 |
873 |
0.00 |
30.97 |
0.11 |
0.20 |
6 |
Ag |
470 |
470 |
0.00 |
5.27 |
0.42 |
0.59 |
7 |
Au |
1020 |
1020 |
0.00 |
0.00 |
0.00 |
0.00 |
8 |
Au |
462 |
462 |
0.00 |
0.00 |
0.00 |
0.00 |
9 |
B1g |
866 |
866 |
0.00 |
6.13 |
0.75 |
0.86 |
10 |
B1u |
3250 |
3250 |
3.17 |
0.00 |
0.59 |
0.74 |
11 |
B1u |
1584 |
1584 |
182.91 |
0.00 |
0.00 |
0.00 |
12 |
B1u |
1294 |
1294 |
88.92 |
0.00 |
0.00 |
0.00 |
13 |
B1u |
1053 |
1053 |
0.40 |
0.00 |
0.00 |
0.00 |
14 |
B1u |
763 |
763 |
33.67 |
0.00 |
0.00 |
0.00 |
15 |
B2g |
1005 |
1005 |
0.00 |
2.53 |
0.75 |
0.86 |
16 |
B2g |
759 |
759 |
0.00 |
0.04 |
0.75 |
0.86 |
17 |
B2g |
402 |
402 |
0.00 |
3.68 |
0.75 |
0.86 |
18 |
B2u |
3263 |
3263 |
0.27 |
0.00 |
0.00 |
0.00 |
19 |
B2u |
1453 |
1453 |
0.01 |
0.00 |
0.00 |
0.00 |
20 |
B2u |
1321 |
1321 |
0.47 |
0.00 |
0.24 |
0.39 |
21 |
B2u |
1142 |
1142 |
13.80 |
0.00 |
0.00 |
0.00 |
22 |
B2u |
332 |
332 |
4.60 |
0.00 |
0.00 |
0.00 |
23 |
B3g |
3251 |
3251 |
0.00 |
109.15 |
0.75 |
0.86 |
24 |
B3g |
1625 |
1625 |
0.00 |
8.05 |
0.75 |
0.86 |
25 |
B3g |
1355 |
1355 |
0.00 |
1.35 |
0.75 |
0.86 |
26 |
B3g |
675 |
675 |
0.00 |
7.17 |
0.75 |
0.86 |
27 |
B3g |
439 |
439 |
0.00 |
0.50 |
0.75 |
0.86 |
28 |
B3u |
897 |
897 |
123.94 |
0.00 |
0.00 |
0.00 |
29 |
B3u |
544 |
544 |
15.38 |
0.00 |
0.00 |
0.00 |
30 |
B3u |
166 |
166 |
1.87 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 18863.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18863.5 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 B2PLYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.304 |
|
|
|
2 |
C |
0.304 |
|
|
|
3 |
C |
-0.228 |
|
|
|
4 |
C |
-0.228 |
|
|
|
5 |
C |
-0.228 |
|
|
|
6 |
C |
-0.228 |
|
|
|
7 |
F |
-0.306 |
|
|
|
8 |
F |
-0.306 |
|
|
|
9 |
H |
0.229 |
|
|
|
10 |
H |
0.229 |
|
|
|
11 |
H |
0.229 |
|
|
|
12 |
H |
0.229 |
|
|
|
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 |
-46.814 |
0.000 |
0.000 |
y |
0.000 |
-37.058 |
0.000 |
z |
0.000 |
0.000 |
-51.092 |
|
Traceless |
| x | y | z |
x |
-2.739 |
0.000 |
0.000 |
y |
0.000 |
11.894 |
0.000 |
z |
0.000 |
0.000 |
-9.156 |
|
Polar |
3z2-r2 | -18.311 |
x2-y2 | -9.755 |
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 |
2.270 |
0.000 |
0.000 |
y |
0.000 |
9.631 |
0.000 |
z |
0.000 |
0.000 |
10.298 |
<r2> (average value of r
2) Å
2
<r2> |
259.223 |
(<r2>)1/2 |
16.100 |