Vibrational Frequencies calculated at PBEPBEultrafine/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 |
3155 |
3136 |
0.00 |
315.07 |
0.16 |
0.27 |
2 |
Ag |
1624 |
1615 |
0.00 |
6.66 |
0.63 |
0.78 |
3 |
Ag |
1265 |
1257 |
0.00 |
17.85 |
0.14 |
0.25 |
4 |
Ag |
1107 |
1101 |
0.00 |
8.49 |
0.69 |
0.81 |
5 |
Ag |
851 |
846 |
0.00 |
33.51 |
0.09 |
0.17 |
6 |
Ag |
440 |
438 |
0.00 |
4.67 |
0.45 |
0.62 |
7 |
Au |
924 |
918 |
0.00 |
0.00 |
0.00 |
0.00 |
8 |
Au |
420 |
418 |
0.00 |
0.00 |
0.00 |
0.00 |
9 |
B1g |
782 |
778 |
0.00 |
4.64 |
0.75 |
0.86 |
10 |
B1u |
3140 |
3122 |
6.22 |
0.00 |
0.00 |
0.00 |
11 |
B1u |
1498 |
1489 |
243.52 |
0.00 |
0.00 |
0.00 |
12 |
B1u |
1199 |
1193 |
144.61 |
0.00 |
0.00 |
0.00 |
13 |
B1u |
988 |
983 |
1.90 |
0.00 |
0.00 |
0.00 |
14 |
B1u |
727 |
723 |
53.34 |
0.00 |
0.00 |
0.00 |
15 |
B2g |
908 |
903 |
0.00 |
2.59 |
0.75 |
0.86 |
16 |
B2g |
695 |
691 |
0.00 |
0.08 |
0.75 |
0.86 |
17 |
B2g |
371 |
369 |
0.00 |
4.02 |
0.75 |
0.86 |
18 |
B2u |
3154 |
3136 |
0.63 |
0.00 |
0.00 |
0.00 |
19 |
B2u |
1408 |
1399 |
1.14 |
0.00 |
0.00 |
0.00 |
20 |
B2u |
1369 |
1361 |
0.04 |
0.00 |
0.00 |
0.00 |
21 |
B2u |
1059 |
1052 |
15.10 |
0.00 |
0.00 |
0.00 |
22 |
B2u |
336 |
335 |
2.98 |
0.00 |
0.00 |
0.00 |
23 |
B3g |
3142 |
3124 |
0.00 |
144.50 |
0.75 |
0.86 |
24 |
B3g |
1616 |
1607 |
0.00 |
6.07 |
0.75 |
0.86 |
25 |
B3g |
1234 |
1226 |
0.00 |
3.08 |
0.75 |
0.86 |
26 |
B3g |
622 |
619 |
0.00 |
8.06 |
0.75 |
0.86 |
27 |
B3g |
429 |
426 |
0.00 |
0.15 |
0.75 |
0.86 |
28 |
B3u |
824 |
819 |
61.19 |
0.00 |
0.00 |
0.00 |
29 |
B3u |
507 |
504 |
14.19 |
0.00 |
0.00 |
0.00 |
30 |
B3u |
155 |
154 |
0.99 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 17973.9 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 17869.6 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 PBEPBEultrafine/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.110 |
|
|
|
2 |
C |
0.110 |
|
|
|
3 |
C |
0.010 |
|
|
|
4 |
C |
0.010 |
|
|
|
5 |
C |
0.010 |
|
|
|
6 |
C |
0.010 |
|
|
|
7 |
F |
-0.137 |
|
|
|
8 |
F |
-0.137 |
|
|
|
9 |
H |
0.003 |
|
|
|
10 |
H |
0.003 |
|
|
|
11 |
H |
0.003 |
|
|
|
12 |
H |
0.003 |
|
|
|
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 |
-46.024 |
0.000 |
0.000 |
y |
0.000 |
-37.516 |
0.000 |
z |
0.000 |
0.000 |
-48.819 |
|
Traceless |
| x | y | z |
x |
-2.857 |
0.000 |
0.000 |
y |
0.000 |
9.905 |
0.000 |
z |
0.000 |
0.000 |
-7.049 |
|
Polar |
3z2-r2 | -14.098 |
x2-y2 | -8.508 |
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 |
3.780 |
0.000 |
0.000 |
y |
0.000 |
11.231 |
0.000 |
z |
0.000 |
0.000 |
11.637 |
<r2> (average value of r
2) Å
2
<r2> |
258.322 |
(<r2>)1/2 |
16.072 |