Vibrational Frequencies calculated at B3PW91/6-31G(2df,p)
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 |
3226 |
3101 |
0.00 |
267.49 |
0.15 |
0.27 |
2 |
Ag |
1671 |
1606 |
0.00 |
6.22 |
0.67 |
0.80 |
3 |
Ag |
1320 |
1269 |
0.00 |
15.10 |
0.14 |
0.25 |
4 |
Ag |
1155 |
1110 |
0.00 |
8.76 |
0.69 |
0.82 |
5 |
Ag |
875 |
841 |
0.00 |
33.30 |
0.08 |
0.15 |
6 |
Ag |
453 |
436 |
0.00 |
4.23 |
0.42 |
0.59 |
7 |
Au |
948 |
912 |
0.00 |
0.00 |
0.00 |
0.00 |
8 |
Au |
433 |
416 |
0.00 |
0.00 |
0.00 |
0.00 |
9 |
B1g |
824 |
792 |
0.00 |
3.22 |
0.75 |
0.86 |
10 |
B1u |
3211 |
3087 |
6.46 |
0.00 |
0.00 |
0.00 |
11 |
B1u |
1553 |
1493 |
266.82 |
0.00 |
0.00 |
0.00 |
12 |
B1u |
1259 |
1211 |
141.98 |
0.00 |
0.00 |
0.00 |
13 |
B1u |
1019 |
980 |
1.85 |
0.00 |
0.00 |
0.00 |
14 |
B1u |
757 |
728 |
46.29 |
0.00 |
0.00 |
0.00 |
15 |
B2g |
946 |
910 |
0.00 |
1.72 |
0.75 |
0.86 |
16 |
B2g |
716 |
688 |
0.00 |
0.09 |
0.75 |
0.86 |
17 |
B2g |
386 |
372 |
0.00 |
3.68 |
0.75 |
0.86 |
18 |
B2u |
3225 |
3100 |
1.07 |
0.00 |
0.15 |
0.27 |
19 |
B2u |
1446 |
1391 |
0.41 |
0.00 |
0.00 |
0.00 |
20 |
B2u |
1354 |
1302 |
0.63 |
0.00 |
0.00 |
0.00 |
21 |
B2u |
1100 |
1058 |
12.76 |
0.00 |
0.00 |
0.00 |
22 |
B2u |
350 |
337 |
3.40 |
0.00 |
0.00 |
0.00 |
23 |
B3g |
3213 |
3089 |
0.00 |
120.38 |
0.75 |
0.86 |
24 |
B3g |
1656 |
1592 |
0.00 |
5.95 |
0.75 |
0.86 |
25 |
B3g |
1280 |
1231 |
0.00 |
2.63 |
0.75 |
0.86 |
26 |
B3g |
643 |
618 |
0.00 |
6.71 |
0.75 |
0.86 |
27 |
B3g |
444 |
427 |
0.00 |
0.05 |
0.75 |
0.86 |
28 |
B3u |
859 |
825 |
67.74 |
0.00 |
0.00 |
0.00 |
29 |
B3u |
527 |
507 |
11.37 |
0.00 |
0.00 |
0.00 |
30 |
B3u |
162 |
156 |
1.15 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 18505.3 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 17791.0 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 B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.327 |
|
|
|
2 |
C |
0.327 |
|
|
|
3 |
C |
-0.264 |
|
|
|
4 |
C |
-0.264 |
|
|
|
5 |
C |
-0.264 |
|
|
|
6 |
C |
-0.264 |
|
|
|
7 |
F |
-0.098 |
|
|
|
8 |
F |
-0.098 |
|
|
|
9 |
H |
0.150 |
|
|
|
10 |
H |
0.150 |
|
|
|
11 |
H |
0.150 |
|
|
|
12 |
H |
0.150 |
|
|
|
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 |
-45.015 |
0.000 |
0.000 |
y |
0.000 |
-36.539 |
0.000 |
z |
0.000 |
0.000 |
-48.526 |
|
Traceless |
| x | y | z |
x |
-2.483 |
0.000 |
0.000 |
y |
0.000 |
10.232 |
0.000 |
z |
0.000 |
0.000 |
-7.749 |
|
Polar |
3z2-r2 | -15.498 |
x2-y2 | -8.477 |
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 |
4.251 |
0.000 |
0.000 |
y |
0.000 |
10.792 |
0.000 |
z |
0.000 |
0.000 |
11.287 |
<r2> (average value of r
2) Å
2
<r2> |
252.764 |
(<r2>)1/2 |
15.899 |