Vibrational Frequencies calculated at B1B95/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 |
3244 |
3104 |
0.00 |
290.50 |
0.15 |
0.26 |
2 |
Ag |
1685 |
1613 |
0.00 |
5.61 |
0.69 |
0.82 |
3 |
Ag |
1303 |
1247 |
0.00 |
24.76 |
0.06 |
0.12 |
4 |
Ag |
1167 |
1117 |
0.00 |
7.13 |
0.61 |
0.76 |
5 |
Ag |
880 |
842 |
0.00 |
35.48 |
0.06 |
0.12 |
6 |
Ag |
458 |
438 |
0.00 |
5.25 |
0.44 |
0.62 |
7 |
Au |
936 |
895 |
0.00 |
0.00 |
0.00 |
0.00 |
8 |
Au |
422 |
404 |
0.00 |
0.00 |
0.00 |
0.00 |
9 |
B1g |
809 |
774 |
0.00 |
0.06 |
0.75 |
0.86 |
10 |
B1u |
3230 |
3091 |
3.62 |
0.00 |
0.00 |
0.00 |
11 |
B1u |
1563 |
1496 |
279.63 |
0.00 |
0.00 |
0.00 |
12 |
B1u |
1245 |
1191 |
191.86 |
0.00 |
0.00 |
0.00 |
13 |
B1u |
1034 |
989 |
4.15 |
0.00 |
0.00 |
0.00 |
14 |
B1u |
758 |
725 |
62.90 |
0.00 |
0.00 |
0.00 |
15 |
B2g |
877 |
840 |
0.00 |
0.20 |
0.75 |
0.86 |
16 |
B2g |
577 |
552 |
0.00 |
1.73 |
0.75 |
0.86 |
17 |
B2g |
343 |
329 |
0.00 |
1.82 |
0.75 |
0.86 |
18 |
B2u |
3243 |
3104 |
0.01 |
0.00 |
0.00 |
0.00 |
19 |
B2u |
1464 |
1401 |
1.02 |
0.00 |
0.00 |
0.00 |
20 |
B2u |
1358 |
1300 |
0.03 |
0.00 |
0.00 |
0.00 |
21 |
B2u |
1115 |
1066 |
12.59 |
0.00 |
0.00 |
0.00 |
22 |
B2u |
353 |
338 |
4.99 |
0.00 |
0.00 |
0.00 |
23 |
B3g |
3232 |
3093 |
0.00 |
116.72 |
0.75 |
0.86 |
24 |
B3g |
1682 |
1609 |
0.00 |
8.65 |
0.75 |
0.86 |
25 |
B3g |
1308 |
1251 |
0.00 |
1.37 |
0.75 |
0.86 |
26 |
B3g |
647 |
620 |
0.00 |
7.69 |
0.75 |
0.86 |
27 |
B3g |
451 |
431 |
0.00 |
0.04 |
0.75 |
0.86 |
28 |
B3u |
846 |
810 |
83.01 |
0.00 |
0.00 |
0.00 |
29 |
B3u |
517 |
494 |
17.36 |
0.00 |
0.00 |
0.00 |
30 |
B3u |
158 |
152 |
1.79 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 18452.1 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 17656.8 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 B1B95/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.238 |
|
|
|
2 |
C |
0.238 |
|
|
|
3 |
C |
-0.175 |
|
|
|
4 |
C |
-0.175 |
|
|
|
5 |
C |
-0.175 |
|
|
|
6 |
C |
-0.175 |
|
|
|
7 |
F |
-0.189 |
|
|
|
8 |
F |
-0.189 |
|
|
|
9 |
H |
0.151 |
|
|
|
10 |
H |
0.151 |
|
|
|
11 |
H |
0.151 |
|
|
|
12 |
H |
0.151 |
|
|
|
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 |
-46.328 |
0.000 |
0.000 |
y |
0.000 |
-36.646 |
0.000 |
z |
0.000 |
0.000 |
-52.055 |
|
Traceless |
| x | y | z |
x |
-1.978 |
0.000 |
0.000 |
y |
0.000 |
12.545 |
0.000 |
z |
0.000 |
0.000 |
-10.567 |
|
Polar |
3z2-r2 | -21.135 |
x2-y2 | -9.682 |
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 |
5.320 |
0.000 |
0.000 |
y |
0.000 |
10.966 |
0.000 |
z |
0.000 |
0.000 |
11.453 |
<r2> (average value of r
2) Å
2
<r2> |
252.514 |
(<r2>)1/2 |
15.891 |