Vibrational Frequencies calculated at wB97X-D/6-31G
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 |
3280 |
3280 |
0.00 |
|
|
|
2 |
Ag |
1668 |
1668 |
0.00 |
|
|
|
3 |
Ag |
1244 |
1244 |
0.00 |
|
|
|
4 |
Ag |
1135 |
1135 |
0.00 |
|
|
|
5 |
Ag |
768 |
768 |
0.00 |
|
|
|
6 |
Ag |
331 |
331 |
0.00 |
|
|
|
7 |
Au |
1035 |
1035 |
0.00 |
|
|
|
8 |
Au |
436 |
436 |
0.00 |
|
|
|
9 |
B1g |
880 |
880 |
0.00 |
|
|
|
10 |
B1u |
3263 |
3263 |
0.45 |
|
|
|
11 |
B1u |
1554 |
1554 |
104.74 |
|
|
|
12 |
B1u |
1134 |
1134 |
87.06 |
|
|
|
13 |
B1u |
1056 |
1056 |
79.82 |
|
|
|
14 |
B1u |
535 |
535 |
36.95 |
|
|
|
15 |
B2g |
1028 |
1028 |
0.00 |
|
|
|
16 |
B2g |
745 |
745 |
0.00 |
|
|
|
17 |
B2g |
303 |
303 |
0.00 |
|
|
|
18 |
B2u |
3277 |
3277 |
1.26 |
|
|
|
19 |
B2u |
1459 |
1459 |
7.49 |
|
|
|
20 |
B2u |
1356 |
1356 |
1.70 |
|
|
|
21 |
B2u |
1165 |
1165 |
4.94 |
|
|
|
22 |
B2u |
216 |
216 |
2.03 |
|
|
|
23 |
B3g |
3264 |
3264 |
0.00 |
|
|
|
24 |
B3g |
1674 |
1674 |
0.00 |
|
|
|
25 |
B3g |
1368 |
1368 |
0.00 |
|
|
|
26 |
B3g |
661 |
661 |
0.00 |
|
|
|
27 |
B3g |
355 |
355 |
0.00 |
|
|
|
28 |
B3u |
884 |
884 |
78.68 |
|
|
|
29 |
B3u |
516 |
516 |
25.12 |
|
|
|
30 |
B3u |
101 |
101 |
1.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18344.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18344.6 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 wB97X-D/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.275 |
|
|
|
2 |
C |
-0.275 |
|
|
|
3 |
C |
-0.124 |
|
|
|
4 |
C |
-0.124 |
|
|
|
5 |
C |
-0.124 |
|
|
|
6 |
C |
-0.124 |
|
|
|
7 |
Cl |
0.104 |
|
|
|
8 |
Cl |
0.104 |
|
|
|
9 |
H |
0.210 |
|
|
|
10 |
H |
0.210 |
|
|
|
11 |
H |
0.210 |
|
|
|
12 |
H |
0.210 |
|
|
|
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 |
-62.501 |
0.000 |
0.000 |
y |
0.000 |
-51.245 |
0.000 |
z |
0.000 |
0.000 |
-69.528 |
|
Traceless |
| x | y | z |
x |
-2.114 |
0.000 |
0.000 |
y |
0.000 |
14.769 |
0.000 |
z |
0.000 |
0.000 |
-12.655 |
|
Polar |
3z2-r2 | -25.310 |
x2-y2 | -11.256 |
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 |
3.661 |
0.000 |
0.000 |
y |
0.000 |
10.832 |
0.000 |
z |
0.000 |
0.000 |
18.182 |
<r2> (average value of r
2) Å
2
<r2> |
476.371 |
(<r2>)1/2 |
21.826 |