Vibrational Frequencies calculated at mPW1PW91/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 |
3240 |
3091 |
0.00 |
283.28 |
0.15 |
0.26 |
2 |
Ag |
1680 |
1603 |
0.00 |
5.77 |
0.70 |
0.82 |
3 |
Ag |
1300 |
1241 |
0.00 |
24.74 |
0.06 |
0.12 |
4 |
Ag |
1170 |
1116 |
0.00 |
6.80 |
0.61 |
0.76 |
5 |
Ag |
880 |
840 |
0.00 |
36.00 |
0.06 |
0.12 |
6 |
Ag |
461 |
440 |
0.00 |
5.38 |
0.44 |
0.61 |
7 |
Au |
936 |
893 |
0.00 |
0.00 |
0.00 |
0.00 |
8 |
Au |
425 |
406 |
0.00 |
0.00 |
0.00 |
0.00 |
9 |
B1g |
810 |
772 |
0.00 |
0.04 |
0.75 |
0.86 |
10 |
B1u |
3226 |
3078 |
3.30 |
0.00 |
0.00 |
0.00 |
11 |
B1u |
1560 |
1489 |
277.67 |
0.00 |
0.00 |
0.00 |
12 |
B1u |
1247 |
1190 |
190.19 |
0.00 |
0.00 |
0.00 |
13 |
B1u |
1035 |
987 |
3.23 |
0.00 |
0.00 |
0.00 |
14 |
B1u |
759 |
724 |
63.41 |
0.00 |
0.00 |
0.00 |
15 |
B2g |
879 |
838 |
0.00 |
0.19 |
0.75 |
0.86 |
16 |
B2g |
588 |
561 |
0.00 |
1.73 |
0.75 |
0.86 |
17 |
B2g |
349 |
333 |
0.00 |
1.93 |
0.75 |
0.86 |
18 |
B2u |
3239 |
3090 |
0.00 |
0.00 |
0.00 |
0.00 |
19 |
B2u |
1462 |
1395 |
0.97 |
0.00 |
0.00 |
0.00 |
20 |
B2u |
1355 |
1293 |
0.04 |
0.00 |
0.00 |
0.00 |
21 |
B2u |
1117 |
1065 |
13.34 |
0.00 |
0.00 |
0.00 |
22 |
B2u |
355 |
339 |
4.69 |
0.00 |
0.00 |
0.00 |
23 |
B3g |
3228 |
3080 |
0.00 |
113.79 |
0.75 |
0.86 |
24 |
B3g |
1676 |
1599 |
0.00 |
8.97 |
0.75 |
0.86 |
25 |
B3g |
1311 |
1250 |
0.00 |
1.28 |
0.75 |
0.86 |
26 |
B3g |
652 |
622 |
0.00 |
7.62 |
0.75 |
0.86 |
27 |
B3g |
455 |
434 |
0.00 |
0.05 |
0.75 |
0.86 |
28 |
B3u |
847 |
808 |
83.75 |
0.00 |
0.00 |
0.00 |
29 |
B3u |
519 |
495 |
18.41 |
0.00 |
0.00 |
0.00 |
30 |
B3u |
159 |
152 |
1.68 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 18459.9 cm
-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 17610.8 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 mPW1PW91/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.236 |
|
|
|
2 |
C |
0.236 |
|
|
|
3 |
C |
-0.168 |
|
|
|
4 |
C |
-0.168 |
|
|
|
5 |
C |
-0.168 |
|
|
|
6 |
C |
-0.168 |
|
|
|
7 |
F |
-0.183 |
|
|
|
8 |
F |
-0.183 |
|
|
|
9 |
H |
0.141 |
|
|
|
10 |
H |
0.141 |
|
|
|
11 |
H |
0.141 |
|
|
|
12 |
H |
0.141 |
|
|
|
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 |
-46.421 |
0.000 |
0.000 |
y |
0.000 |
-36.641 |
0.000 |
z |
0.000 |
0.000 |
-51.895 |
|
Traceless |
| x | y | z |
x |
-2.153 |
0.000 |
0.000 |
y |
0.000 |
12.517 |
0.000 |
z |
0.000 |
0.000 |
-10.363 |
|
Polar |
3z2-r2 | -20.726 |
x2-y2 | -9.780 |
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 |
5.347 |
0.000 |
0.000 |
y |
0.000 |
10.981 |
0.000 |
z |
0.000 |
0.000 |
11.481 |
<r2> (average value of r
2) Å
2
<r2> |
253.218 |
(<r2>)1/2 |
15.913 |