Vibrational Frequencies calculated at wB97X-D/aug-cc-pVTZ
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 |
2388 |
2284 |
0.00 |
|
|
|
2 |
Ag |
1650 |
1578 |
0.00 |
|
|
|
3 |
Ag |
614 |
588 |
0.00 |
|
|
|
4 |
Ag |
548 |
524 |
0.00 |
|
|
|
5 |
Ag |
121 |
116 |
0.00 |
|
|
|
6 |
Au |
475 |
454 |
0.00 |
|
|
|
7 |
Au |
80 |
76 |
0.00 |
|
|
|
8 |
B1g |
384 |
368 |
0.00 |
|
|
|
9 |
B1u |
2407 |
2303 |
3.96 |
|
|
|
10 |
B1u |
983 |
941 |
8.55 |
|
|
|
11 |
B1u |
603 |
577 |
4.00 |
|
|
|
12 |
B1u |
150 |
143 |
14.16 |
|
|
|
13 |
B2g |
742 |
710 |
0.00 |
|
|
|
14 |
B2g |
267 |
255 |
0.00 |
|
|
|
15 |
B2u |
2393 |
2289 |
27.46 |
|
|
|
16 |
B2u |
1172 |
1121 |
35.42 |
|
|
|
17 |
B2u |
452 |
432 |
0.01 |
|
|
|
18 |
B2u |
109 |
104 |
3.88 |
|
|
|
19 |
B3g |
2392 |
2288 |
0.00 |
|
|
|
20 |
B3g |
1313 |
1256 |
0.00 |
|
|
|
21 |
B3g |
527 |
504 |
0.00 |
|
|
|
22 |
B3g |
254 |
243 |
0.00 |
|
|
|
23 |
B3u |
600 |
574 |
2.45 |
|
|
|
24 |
B3u |
157 |
150 |
29.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10389.8 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 9938.9 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.160 |
|
|
|
2 |
C |
1.160 |
|
|
|
3 |
C |
0.122 |
|
|
|
4 |
C |
0.122 |
|
|
|
5 |
C |
0.122 |
|
|
|
6 |
C |
0.122 |
|
|
|
7 |
N |
-0.702 |
|
|
|
8 |
N |
-0.702 |
|
|
|
9 |
N |
-0.702 |
|
|
|
10 |
N |
-0.702 |
|
|
|
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 |
-52.345 |
0.000 |
0.000 |
y |
0.000 |
-74.098 |
0.000 |
z |
0.000 |
0.000 |
-65.446 |
|
Traceless |
| x | y | z |
x |
17.427 |
0.000 |
0.000 |
y |
0.000 |
-15.203 |
0.000 |
z |
0.000 |
0.000 |
-2.225 |
|
Polar |
3z2-r2 | -4.449 |
x2-y2 | 21.753 |
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 |
7.344 |
0.000 |
0.000 |
y |
0.000 |
16.370 |
0.000 |
z |
0.000 |
0.000 |
17.465 |
<r2> (average value of r
2) Å
2
<r2> |
379.065 |
(<r2>)1/2 |
19.470 |