Vibrational Frequencies calculated at HSEh1PBE/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 |
3238 |
3101 |
0.00 |
263.74 |
0.15 |
0.27 |
2 |
Ag |
1685 |
1614 |
0.00 |
6.07 |
0.67 |
0.80 |
3 |
Ag |
1333 |
1277 |
0.00 |
15.25 |
0.14 |
0.25 |
4 |
Ag |
1155 |
1107 |
0.00 |
8.83 |
0.69 |
0.82 |
5 |
Ag |
882 |
844 |
0.00 |
33.19 |
0.08 |
0.15 |
6 |
Ag |
456 |
437 |
0.00 |
4.12 |
0.42 |
0.59 |
7 |
Au |
953 |
912 |
0.00 |
0.00 |
0.00 |
0.00 |
8 |
Au |
435 |
417 |
0.00 |
0.00 |
0.00 |
0.00 |
9 |
B1g |
829 |
794 |
0.00 |
3.19 |
0.75 |
0.86 |
10 |
B1u |
3223 |
3087 |
5.95 |
0.00 |
0.00 |
0.00 |
11 |
B1u |
1564 |
1498 |
277.62 |
0.00 |
0.00 |
0.00 |
12 |
B1u |
1267 |
1214 |
137.24 |
0.00 |
0.00 |
0.00 |
13 |
B1u |
1023 |
980 |
1.86 |
0.00 |
0.00 |
0.00 |
14 |
B1u |
762 |
730 |
45.80 |
0.00 |
0.00 |
0.00 |
15 |
B2g |
951 |
911 |
0.00 |
1.73 |
0.75 |
0.86 |
16 |
B2g |
721 |
690 |
0.00 |
0.09 |
0.75 |
0.86 |
17 |
B2g |
389 |
373 |
0.00 |
3.68 |
0.75 |
0.86 |
18 |
B2u |
3237 |
3100 |
0.67 |
0.00 |
0.00 |
0.00 |
19 |
B2u |
1455 |
1393 |
0.40 |
0.00 |
0.00 |
0.00 |
20 |
B2u |
1363 |
1305 |
0.79 |
0.00 |
0.00 |
0.00 |
21 |
B2u |
1101 |
1055 |
12.96 |
0.00 |
0.00 |
0.00 |
22 |
B2u |
352 |
337 |
3.47 |
0.00 |
0.00 |
0.00 |
23 |
B3g |
3225 |
3089 |
0.00 |
118.71 |
0.75 |
0.86 |
24 |
B3g |
1670 |
1599 |
0.00 |
6.03 |
0.75 |
0.86 |
25 |
B3g |
1282 |
1227 |
0.00 |
2.64 |
0.75 |
0.86 |
26 |
B3g |
646 |
618 |
0.00 |
6.67 |
0.75 |
0.86 |
27 |
B3g |
445 |
426 |
0.00 |
0.04 |
0.75 |
0.86 |
28 |
B3u |
864 |
827 |
67.79 |
0.00 |
0.00 |
0.00 |
29 |
B3u |
530 |
508 |
11.48 |
0.00 |
0.00 |
0.00 |
30 |
B3u |
163 |
156 |
1.13 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 18598.9 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 17812.2 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 HSEh1PBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.324 |
|
|
|
2 |
C |
0.324 |
|
|
|
3 |
C |
-0.262 |
|
|
|
4 |
C |
-0.262 |
|
|
|
5 |
C |
-0.262 |
|
|
|
6 |
C |
-0.262 |
|
|
|
7 |
F |
-0.098 |
|
|
|
8 |
F |
-0.098 |
|
|
|
9 |
H |
0.149 |
|
|
|
10 |
H |
0.149 |
|
|
|
11 |
H |
0.149 |
|
|
|
12 |
H |
0.149 |
|
|
|
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 |
-45.109 |
0.000 |
0.000 |
y |
0.000 |
-36.600 |
0.000 |
z |
0.000 |
0.000 |
-48.521 |
|
Traceless |
| x | y | z |
x |
-2.549 |
0.000 |
0.000 |
y |
0.000 |
10.215 |
0.000 |
z |
0.000 |
0.000 |
-7.667 |
|
Polar |
3z2-r2 | -15.334 |
x2-y2 | -8.509 |
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 |
4.244 |
0.000 |
0.000 |
y |
0.000 |
10.749 |
0.000 |
z |
0.000 |
0.000 |
11.211 |
<r2> (average value of r
2) Å
2
<r2> |
252.135 |
(<r2>)1/2 |
15.879 |