Vibrational Frequencies calculated at PBEPBE/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 |
3146 |
3111 |
0.00 |
310.04 |
0.15 |
0.26 |
2 |
Ag |
1602 |
1584 |
0.00 |
6.28 |
0.69 |
0.82 |
3 |
Ag |
1236 |
1223 |
0.00 |
23.07 |
0.07 |
0.13 |
4 |
Ag |
1129 |
1116 |
0.00 |
7.46 |
0.56 |
0.72 |
5 |
Ag |
846 |
837 |
0.00 |
36.65 |
0.07 |
0.12 |
6 |
Ag |
444 |
439 |
0.00 |
5.86 |
0.42 |
0.59 |
7 |
Au |
875 |
865 |
0.00 |
0.00 |
0.00 |
0.00 |
8 |
Au |
406 |
401 |
0.00 |
0.00 |
0.00 |
0.00 |
9 |
B1g |
763 |
755 |
0.00 |
0.22 |
0.75 |
0.86 |
10 |
B1u |
3132 |
3097 |
4.15 |
0.00 |
0.00 |
0.00 |
11 |
B1u |
1491 |
1474 |
245.15 |
0.00 |
0.00 |
0.00 |
12 |
B1u |
1185 |
1172 |
191.17 |
0.00 |
0.00 |
0.00 |
13 |
B1u |
998 |
987 |
2.54 |
0.00 |
0.00 |
0.00 |
14 |
B1u |
727 |
719 |
64.89 |
0.00 |
0.00 |
0.00 |
15 |
B2g |
828 |
819 |
0.00 |
0.39 |
0.75 |
0.86 |
16 |
B2g |
535 |
529 |
0.00 |
2.27 |
0.75 |
0.86 |
17 |
B2g |
325 |
322 |
0.00 |
1.63 |
0.75 |
0.86 |
18 |
B2u |
3145 |
3110 |
0.07 |
0.00 |
0.00 |
0.00 |
19 |
B2u |
1406 |
1390 |
0.99 |
0.00 |
0.00 |
0.00 |
20 |
B2u |
1344 |
1329 |
0.02 |
0.00 |
0.00 |
0.00 |
21 |
B2u |
1080 |
1068 |
13.39 |
0.00 |
0.00 |
0.00 |
22 |
B2u |
340 |
337 |
3.93 |
0.00 |
0.00 |
0.00 |
23 |
B3g |
3135 |
3100 |
0.00 |
125.27 |
0.75 |
0.86 |
24 |
B3g |
1605 |
1587 |
0.00 |
7.19 |
0.75 |
0.86 |
25 |
B3g |
1261 |
1247 |
0.00 |
1.74 |
0.75 |
0.86 |
26 |
B3g |
628 |
621 |
0.00 |
7.90 |
0.75 |
0.86 |
27 |
B3g |
437 |
432 |
0.00 |
0.11 |
0.75 |
0.86 |
28 |
B3u |
799 |
790 |
78.15 |
0.00 |
0.00 |
0.00 |
29 |
B3u |
491 |
486 |
18.22 |
0.00 |
0.00 |
0.00 |
30 |
B3u |
151 |
149 |
1.40 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 17745.8 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 17547.1 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 PBEPBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.206 |
|
|
|
2 |
C |
0.206 |
|
|
|
3 |
C |
-0.160 |
|
|
|
4 |
C |
-0.160 |
|
|
|
5 |
C |
-0.160 |
|
|
|
6 |
C |
-0.160 |
|
|
|
7 |
F |
-0.155 |
|
|
|
8 |
F |
-0.155 |
|
|
|
9 |
H |
0.135 |
|
|
|
10 |
H |
0.135 |
|
|
|
11 |
H |
0.135 |
|
|
|
12 |
H |
0.135 |
|
|
|
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 |
-46.800 |
0.000 |
0.000 |
y |
0.000 |
-37.248 |
0.000 |
z |
0.000 |
0.000 |
-51.856 |
|
Traceless |
| x | y | z |
x |
-2.248 |
0.000 |
0.000 |
y |
0.000 |
12.080 |
0.000 |
z |
0.000 |
0.000 |
-9.832 |
|
Polar |
3z2-r2 | -19.663 |
x2-y2 | -9.552 |
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 |
5.471 |
0.000 |
0.000 |
y |
0.000 |
11.489 |
0.000 |
z |
0.000 |
0.000 |
12.221 |
<r2> (average value of r
2) Å
2
<r2> |
257.486 |
(<r2>)1/2 |
16.046 |