Vibrational Frequencies calculated at B3LYP/aug-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 |
3218 |
3123 |
0.00 |
306.41 |
0.13 |
0.23 |
2 |
Ag |
1644 |
1596 |
0.00 |
5.06 |
0.75 |
0.86 |
3 |
Ag |
1256 |
1219 |
0.00 |
34.47 |
0.06 |
0.12 |
4 |
Ag |
1150 |
1116 |
0.00 |
8.50 |
0.58 |
0.73 |
5 |
Ag |
860 |
834 |
0.00 |
40.10 |
0.05 |
0.10 |
6 |
Ag |
452 |
438 |
0.00 |
5.86 |
0.31 |
0.47 |
7 |
Au |
953 |
925 |
0.00 |
0.00 |
0.00 |
0.00 |
8 |
Au |
434 |
421 |
0.00 |
0.00 |
0.00 |
0.00 |
9 |
B1g |
805 |
781 |
0.00 |
0.44 |
0.75 |
0.86 |
10 |
B1u |
3204 |
3109 |
4.15 |
0.00 |
0.00 |
0.00 |
11 |
B1u |
1522 |
1477 |
240.98 |
0.00 |
0.00 |
0.00 |
12 |
B1u |
1201 |
1166 |
197.28 |
0.00 |
0.00 |
0.00 |
13 |
B1u |
1016 |
986 |
5.36 |
0.00 |
0.00 |
0.00 |
14 |
B1u |
734 |
713 |
69.62 |
0.00 |
0.00 |
0.00 |
15 |
B2g |
938 |
910 |
0.00 |
0.00 |
0.75 |
0.86 |
16 |
B2g |
711 |
690 |
0.00 |
0.90 |
0.75 |
0.86 |
17 |
B2g |
371 |
360 |
0.00 |
3.05 |
0.75 |
0.86 |
18 |
B2u |
3217 |
3122 |
0.21 |
0.00 |
0.13 |
0.00 |
19 |
B2u |
1434 |
1392 |
0.50 |
0.00 |
0.00 |
0.00 |
20 |
B2u |
1349 |
1309 |
0.03 |
0.00 |
0.00 |
0.00 |
21 |
B2u |
1098 |
1065 |
10.64 |
0.00 |
0.00 |
0.00 |
22 |
B2u |
343 |
333 |
4.59 |
0.00 |
0.00 |
0.00 |
23 |
B3g |
3206 |
3111 |
0.00 |
121.66 |
0.75 |
0.86 |
24 |
B3g |
1655 |
1606 |
0.00 |
9.44 |
0.75 |
0.86 |
25 |
B3g |
1284 |
1246 |
0.00 |
1.33 |
0.75 |
0.86 |
26 |
B3g |
642 |
623 |
0.00 |
5.34 |
0.75 |
0.86 |
27 |
B3g |
442 |
429 |
0.00 |
0.07 |
0.75 |
0.86 |
28 |
B3u |
849 |
823 |
76.37 |
0.00 |
0.00 |
0.00 |
29 |
B3u |
511 |
496 |
19.51 |
0.00 |
0.00 |
0.00 |
30 |
B3u |
158 |
153 |
1.85 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 18327.7 cm
-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 17785.2 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.148 |
|
|
|
2 |
C |
0.148 |
|
|
|
3 |
C |
0.901 |
|
|
|
4 |
C |
0.901 |
|
|
|
5 |
C |
0.901 |
|
|
|
6 |
C |
0.901 |
|
|
|
7 |
F |
-0.581 |
|
|
|
8 |
F |
-0.581 |
|
|
|
9 |
H |
-0.685 |
|
|
|
10 |
H |
-0.685 |
|
|
|
11 |
H |
-0.685 |
|
|
|
12 |
H |
-0.685 |
|
|
|
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 |
-46.818 |
0.000 |
0.000 |
y |
0.000 |
-37.351 |
0.000 |
z |
0.000 |
0.000 |
-53.060 |
|
Traceless |
| x | y | z |
x |
-1.613 |
0.000 |
0.000 |
y |
0.000 |
12.588 |
0.000 |
z |
0.000 |
0.000 |
-10.975 |
|
Polar |
3z2-r2 | -21.950 |
x2-y2 | -9.467 |
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 |
6.388 |
0.000 |
0.000 |
y |
0.000 |
12.053 |
0.000 |
z |
0.000 |
0.000 |
12.687 |
<r2> (average value of r
2) Å
2
<r2> |
257.467 |
(<r2>)1/2 |
16.046 |